(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

C14H22N4O9 — CID 145454423

IUPAC(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C14H22N4O9/c15-6(5-11(22)23)12(24)17-7(2-4-10(20)21)13(25)18-8(14(26)27)1-3-9(16)19/h6-8H,1-5,15H2,(H2,16,19)(H,17,24)(H,18,25)(H,20,21)(H,22,23)(H,26,27)/t6-,7-,8-/m0/s1
InChIKeyHSWYMWGDMPLTTH-FXQIFTODSA-N
MW390.35 g/mol
LogP-3.03
Rot. Bonds13

About (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid

(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (PubChem CID 145454423) has the molecular formula C14H22N4O9 and a molecular weight of 390.35 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
PubChem CID145454423
Molecular FormulaC14H22N4O9
Molecular Weight390.35 g/mol
Exact Mass390.14
IUPAC Name(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
SMILESNC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)O
InChIInChI=1S/C14H22N4O9/c15-6(5-11(22)23)12(24)17-7(2-4-10(20)21)13(25)18-8(14(26)27)1-3-9(16)19/h6-8H,1-5,15H2,(H2,16,19)(H,17,24)(H,18,25)(H,20,21)(H,22,23)(H,26,27)/t6-,7-,8-/m0/s1
InChIKeyHSWYMWGDMPLTTH-FXQIFTODSA-N
XLogP-3.03
TPSA239.21 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.35
LogP ≤ 5-3.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid with MolForge

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Related Compounds

2-[[5-amino-2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18249024
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 18249004
5-amino-2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18247409
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]butanedioic acid
CID 18249002
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 145454379
5-amino-2-[[4-amino-2-[[4-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]butanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 22654120
2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18247825
5-amino-2-[[4-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]-5-oxopentanoic acid
CID 18247349
4-amino-5-[[1-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18263776
(2S)-2-[[(2S)-5-amino-2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-5-oxopentanoyl]amino]pentanedioic acid
CID 67053722
4-amino-5-[[5-amino-1-[(4-amino-1-carboxy-4-oxobutyl)amino]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18220251
2-[[5-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-5-oxopentanoyl]amino]pentanedioic acid
CID 18246632

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The IUPAC name of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid (CID 145454423) is (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The canonical SMILES for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is NC(=O)CC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](N)CC(=O)O)C(=O)O.
What is the InChIKey of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
The InChIKey is HSWYMWGDMPLTTH-FXQIFTODSA-N. The full InChI is InChI=1S/C14H22N4O9/c15-6(5-11(22)23)12(24)17-7(2-4-10(20)21)13(25)18-8(14(26)27)1-3-9(16)19/h6-8H,1-5,15H2,(H2,16,19)(H,17,24)(H,18,25)(H,20,21)(H,22,23)(H,26,27)/t6-,7-,8-/m0/s1.
What are the key properties of (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid?
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid has a molecular weight of 390.35 g/mol, XLogP of -3.03, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 145454423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).