(3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

C14H24N4O7 — CID 102061471

IUPAC(3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](C)N
InChIInChI=1S/C14H24N4O7/c1-6(15)11(21)16-7(2)12(22)18-9(5-10(19)20)13(23)17-8(3)14(24)25-4/h6-9H,5,15H2,1-4H3,(H,16,21)(H,17,23)(H,18,22)(H,19,20)/t6-,7+,8+,9-/m0/s1
InChIKeyCQHWCIAYMGVPTI-KDXUFGMBSA-N
MW360.37 g/mol
LogP-2.52
Rot. Bonds9

About (3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid

(3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 102061471) has the molecular formula C14H24N4O7 and a molecular weight of 360.37 g/mol. Its IUPAC name is (3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID102061471
Molecular FormulaC14H24N4O7
Molecular Weight360.37 g/mol
Exact Mass360.16
IUPAC Name(3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCOC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](C)N
InChIInChI=1S/C14H24N4O7/c1-6(15)11(21)16-7(2)12(22)18-9(5-10(19)20)13(23)17-8(3)14(24)25-4/h6-9H,5,15H2,1-4H3,(H,16,21)(H,17,23)(H,18,22)(H,19,20)/t6-,7+,8+,9-/m0/s1
InChIKeyCQHWCIAYMGVPTI-KDXUFGMBSA-N
XLogP-2.52
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 5-2.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze (3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18233784
4-amino-2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-4-oxobutanoic acid
CID 18233436
(3S)-3-[[(2S)-2-aminopropanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(1S)-1-carboxyethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175941602
3-amino-4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 64895300
4-[[(2S)-1-methoxy-1-oxopropan-2-yl]amino]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoic acid
CID 146381923
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18232688
2-[2-[[6-amino-2-(2-aminopropanoylamino)hexanoyl]amino]propanoylamino]butanedioic acid
CID 18236945
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoic acid
CID 71350639
2-[2-[[2-(2-aminopropanoylamino)-3-hydroxypropanoyl]amino]propanoylamino]propanoic acid
CID 18238530
(3S)-3-[[(2R)-2-aminopropanoyl]amino]-4-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-4-oxobutanoic acid
CID 175845415
4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22653277
3-[[2-(2-aminopropanoylamino)-3-hydroxybutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18238989

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 102061471) is (3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is COC(=O)[C@@H](C)NC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](C)NC(=O)[C@H](C)N.
What is the InChIKey of (3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is CQHWCIAYMGVPTI-KDXUFGMBSA-N. The full InChI is InChI=1S/C14H24N4O7/c1-6(15)11(21)16-7(2)12(22)18-9(5-10(19)20)13(23)17-8(3)14(24)25-4/h6-9H,5,15H2,1-4H3,(H,16,21)(H,17,23)(H,18,22)(H,19,20)/t6-,7+,8+,9-/m0/s1.
What are the key properties of (3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid?
(3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 360.37 g/mol, XLogP of -2.52, 9 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2R)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-[[(2R)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 102061471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).