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

C16H27N5O10 — CID 175716243

IUPAC(4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O
InChIInChI=1S/C16H27N5O10/c1-7(23)13(21-14(29)8(17)2-3-11(25)26)16(31)18-4-10(24)20-9(6-22)15(30)19-5-12(27)28/h7-9,13,22-23H,2-6,17H2,1H3,(H,18,31)(H,19,30)(H,20,24)(H,21,29)(H,25,26)(H,27,28)/t7-,8+,9+,13+/m1/s1
InChIKeyXUKFOBDEMZPCEV-LWIGBJQBSA-N
MW449.42 g/mol
LogP-5.16
Rot. Bonds14

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

(4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 175716243) has the molecular formula C16H27N5O10 and a molecular weight of 449.42 g/mol. Its IUPAC name is (4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
PubChem CID175716243
Molecular FormulaC16H27N5O10
Molecular Weight449.42 g/mol
Exact Mass449.18
IUPAC Name(4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
SMILESC[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O
InChIInChI=1S/C16H27N5O10/c1-7(23)13(21-14(29)8(17)2-3-11(25)26)16(31)18-4-10(24)20-9(6-22)15(30)19-5-12(27)28/h7-9,13,22-23H,2-6,17H2,1H3,(H,18,31)(H,19,30)(H,20,24)(H,21,29)(H,25,26)(H,27,28)/t7-,8+,9+,13+/m1/s1
InChIKeyXUKFOBDEMZPCEV-LWIGBJQBSA-N
XLogP-5.16
TPSA257.48 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 5-5.16
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

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

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Related Compounds

(4S)-4-amino-5-[[(2S)-1-[[2-[[(1S,2R)-1-carboxy-2-hydroxypropyl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 175716267
4-amino-5-[[1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 22698723
4-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-5-(carboxymethylamino)-5-oxopentanoic acid
CID 18743607
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]acetic acid
CID 18483301
(4S)-4-amino-5-[[(2S,3R)-1-[[(1S)-1-carboxy-2-hydroxyethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 145455517
2-[[(2S,3R)-2-[[(2S)-2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 102240889
(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 11628859
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]pentanedioic acid
CID 22698900
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22698725
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 10153745
2-[[2-[[5-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]acetic acid
CID 18479487
4-amino-5-[[2-[[1-[(1-carboxy-2-methylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
CID 18265568

Frequently Asked Questions

What is the IUPAC name of (4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The IUPAC name of (4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid (CID 175716243) is (4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The canonical SMILES for (4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCC(=O)O)C(=O)NCC(=O)N[C@@H](CO)C(=O)NCC(=O)O.
What is the InChIKey of (4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
The InChIKey is XUKFOBDEMZPCEV-LWIGBJQBSA-N. The full InChI is InChI=1S/C16H27N5O10/c1-7(23)13(21-14(29)8(17)2-3-11(25)26)16(31)18-4-10(24)20-9(6-22)15(30)19-5-12(27)28/h7-9,13,22-23H,2-6,17H2,1H3,(H,18,31)(H,19,30)(H,20,24)(H,21,29)(H,25,26)(H,27,28)/t7-,8+,9+,13+/m1/s1.
What are the key properties of (4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid?
(4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 449.42 g/mol, XLogP of -5.16, 14 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-amino-5-[[(2S,3R)-1-[[2-[[(2S)-1-(carboxymethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 175716243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).