(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid

C18H32N4O8 — CID 25133600

IUPAC(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
SMILESCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIInChI=1S/C18H32N4O8/c1-8(2)13(18(29)30)21-15(26)9(3)20-17(28)14(10(4)23)22-16(27)11(19-5)6-7-12(24)25/h8-11,13-14,19,23H,6-7H2,1-5H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30)/t9-,10+,11-,13-,14-/m0/s1
InChIKeyLOKBVOQPMLVOAY-WTNWGCMGSA-N
MW432.47 g/mol
LogP-1.97
Rot. Bonds13

About (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid

(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid (PubChem CID 25133600) has the molecular formula C18H32N4O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
PubChem CID25133600
Molecular FormulaC18H32N4O8
Molecular Weight432.47 g/mol
Exact Mass432.22
IUPAC Name(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
SMILESCN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O
InChIInChI=1S/C18H32N4O8/c1-8(2)13(18(29)30)21-15(26)9(3)20-17(28)14(10(4)23)22-16(27)11(19-5)6-7-12(24)25/h8-11,13-14,19,23H,6-7H2,1-5H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30)/t9-,10+,11-,13-,14-/m0/s1
InChIKeyLOKBVOQPMLVOAY-WTNWGCMGSA-N
XLogP-1.97
TPSA194.16 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.47
LogP ≤ 5-1.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-sulfanylidenepropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid
CID 51350544
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18747431
(4S)-4-(benzylamino)-5-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 44568794
(4S)-4-amino-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 25062888
(4S)-4-[[(2S,3R)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-[[(1S)-1-carboxy-2-methylpropyl]amino]-5-oxopentanoic acid
CID 11766362
(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxo-4-(3-phenylpropylamino)pentanoic acid
CID 25133947
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]propanoylamino]pentanedioic acid
CID 18238934
(4S)-4-(2-bicyclo[2.2.1]heptanylmethylamino)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 53326546
5-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
CID 18479101
(4S)-4-[2-(2-bicyclo[2.2.1]heptanyl)ethylamino]-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 53322961
(4S)-5-[[(2S,3R)-1-[[(2S)-4-carboxy-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[3-(9H-fluoren-9-yl)propanoylamino]propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
CID 121493950
4-(2-aminopropanoylamino)-5-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 18234963

Frequently Asked Questions

What is the IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
The IUPAC name of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid (CID 25133600) is (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid.
What is the SMILES notation for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
The canonical SMILES for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid is CN[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)O)C(C)C)[C@@H](C)O.
What is the InChIKey of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
The InChIKey is LOKBVOQPMLVOAY-WTNWGCMGSA-N. The full InChI is InChI=1S/C18H32N4O8/c1-8(2)13(18(29)30)21-15(26)9(3)20-17(28)14(10(4)23)22-16(27)11(19-5)6-7-12(24)25/h8-11,13-14,19,23H,6-7H2,1-5H3,(H,20,28)(H,21,26)(H,22,27)(H,24,25)(H,29,30)/t9-,10+,11-,13-,14-/m0/s1.
What are the key properties of (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid?
(4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid has a molecular weight of 432.47 g/mol, XLogP of -1.97, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5-[[(2S,3R)-1-[[(2S)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-(methylamino)-5-oxopentanoic acid is sourced from PubChem (CID 25133600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).