2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid

C16H24N4O12 — CID 18252554

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
SMILESNC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H24N4O12/c17-6(3-11(24)25)13(28)20-9(5-21)15(30)19-8(4-12(26)27)14(29)18-7(16(31)32)1-2-10(22)23/h6-9,21H,1-5,17H2,(H,18,29)(H,19,30)(H,20,28)(H,22,23)(H,24,25)(H,26,27)(H,31,32)
InChIKeyMITYBQSTYUXVOZ-UHFFFAOYSA-N
MW464.38 g/mol
LogP-4.34
Rot. Bonds15

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid (PubChem CID 18252554) has the molecular formula C16H24N4O12 and a molecular weight of 464.38 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
PubChem CID18252554
Molecular FormulaC16H24N4O12
Molecular Weight464.38 g/mol
Exact Mass464.14
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
SMILESNC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
InChIInChI=1S/C16H24N4O12/c17-6(3-11(24)25)13(28)20-9(5-21)15(30)19-8(4-12(26)27)14(29)18-7(16(31)32)1-2-10(22)23/h6-9,21H,1-5,17H2,(H,18,29)(H,19,30)(H,20,28)(H,22,23)(H,24,25)(H,26,27)(H,31,32)
InChIKeyMITYBQSTYUXVOZ-UHFFFAOYSA-N
XLogP-4.34
TPSA282.75 Ų
H-Bond Donors9
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.38
LogP ≤ 5-4.34
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 25125736
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 52950605
(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-4-amino-2-[[(2R)-3-carboxy-2-[[(2R)-4-carboxy-2-[[(2R)-2-[[(2R)-3-carboxy-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]butanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid
CID 175714752
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 22698681
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
CID 18247787
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248799
2-[[2-[[5-amino-2-[(2-amino-3-carboxypropanoyl)amino]-5-oxopentanoyl]amino]-3-hydroxypropanoyl]amino]butanedioic acid
CID 18249202
4-[(2-amino-3-carboxypropanoyl)amino]-5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18248811
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]acetyl]amino]pentanedioic acid
CID 18252634
(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-5-oxopentanoic acid
CID 145454379
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]pentanedioic acid
CID 134825409
2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxypropanoyl]amino]pentanedioic acid
CID 18220801

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid (CID 18252554) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid is NC(CC(=O)O)C(=O)NC(CO)C(=O)NC(CC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?
The InChIKey is MITYBQSTYUXVOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O12/c17-6(3-11(24)25)13(28)20-9(5-21)15(30)19-8(4-12(26)27)14(29)18-7(16(31)32)1-2-10(22)23/h6-9,21H,1-5,17H2,(H,18,29)(H,19,30)(H,20,28)(H,22,23)(H,24,25)(H,26,27)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid has a molecular weight of 464.38 g/mol, XLogP of -4.34, 15 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 18252554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).