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

C17H24N4O12 — CID 59864038

IUPAC2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid
SMILESCC(=O)CC(NC(=O)C(CC(=O)O)NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C17H24N4O12/c1-6(22)2-9(16(30)31)21-15(29)8(5-13(26)27)19-11(23)4-10(17(32)33)20-14(28)7(18)3-12(24)25/h7-10H,2-5,18H2,1H3,(H,19,23)(H,20,28)(H,21,29)(H,24,25)(H,26,27)(H,30,31)(H,32,33)
InChIKeyPIYBJSRURAOSRZ-UHFFFAOYSA-N
MW476.40 g/mol
LogP-3.74
Rot. Bonds15

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

2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid (PubChem CID 59864038) has the molecular formula C17H24N4O12 and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid.

Molecular Properties

Compound Name2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid
PubChem CID59864038
Molecular FormulaC17H24N4O12
Molecular Weight476.40 g/mol
Exact Mass476.14
IUPAC Name2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid
SMILESCC(=O)CC(NC(=O)C(CC(=O)O)NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O)C(=O)O
InChIInChI=1S/C17H24N4O12/c1-6(22)2-9(16(30)31)21-15(29)8(5-13(26)27)19-11(23)4-10(17(32)33)20-14(28)7(18)3-12(24)25/h7-10H,2-5,18H2,1H3,(H,19,23)(H,20,28)(H,21,29)(H,24,25)(H,26,27)(H,30,31)(H,32,33)
InChIKeyPIYBJSRURAOSRZ-UHFFFAOYSA-N
XLogP-3.74
TPSA279.59 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.40
LogP ≤ 5-3.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Analyze 2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic 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-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 175785788
2-amino-N-[1-[[1-[[1-[[1-(2,5-dioxohexan-3-ylamino)-1,4-dioxopentan-3-yl]amino]-1,4-dioxopentan-3-yl]amino]-1,4-dioxopentan-2-yl]amino]-1,4-dioxopentan-3-yl]-4-oxopentanamide
CID 59828267
(2S)-2-[(2-amino-3-carboxypropanoyl)amino]butanedioic acid
CID 87433801
(2S)-2-[[(3S)-3-acetamido-4-[[(1S)-1,2-dicarboxyethyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 101180050
(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
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-sulfanylpropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18248164
(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 25002196
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18219428
4-amino-2-[[3-carboxy-2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
CID 22653337
2-[[2-[[2-amino-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoyl]amino]-4-[(1-carboxy-2-sulfoethyl)amino]-4-oxobutanoic acid
CID 140912125
2-[[5-amino-2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-5-oxopentanoyl]amino]butanedioic acid
CID 18247825
3-amino-4-(1-carboxypropylamino)-4-oxobutanoic acid
CID 64895943

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid?
The IUPAC name of 2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid (CID 59864038) is 2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid.
What is the SMILES notation for 2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid?
The canonical SMILES for 2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid is CC(=O)CC(NC(=O)C(CC(=O)O)NC(=O)CC(NC(=O)C(N)CC(=O)O)C(=O)O)C(=O)O.
What is the InChIKey of 2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid?
The InChIKey is PIYBJSRURAOSRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O12/c1-6(22)2-9(16(30)31)21-15(29)8(5-13(26)27)19-11(23)4-10(17(32)33)20-14(28)7(18)3-12(24)25/h7-10H,2-5,18H2,1H3,(H,19,23)(H,20,28)(H,21,29)(H,24,25)(H,26,27)(H,30,31)(H,32,33).
What are the key properties of 2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid?
2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid has a molecular weight of 476.40 g/mol, XLogP of -3.74, 15 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[3-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-oxopentanoic acid is sourced from PubChem (CID 59864038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).