2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid

C16H26N4O9 — CID 18247722

IUPAC2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C16H26N4O9/c1-6(2)12(16(28)29)20-13(25)7(3)18-15(27)9(5-11(23)24)19-14(26)8(17)4-10(21)22/h6-9,12H,4-5,17H2,1-3H3,(H,18,27)(H,19,26)(H,20,25)(H,21,22)(H,23,24)(H,28,29)
InChIKeyYOBLHBHBGPKGTN-UHFFFAOYSA-N
MW418.40 g/mol
LogP-2.52
Rot. Bonds12

About 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid

2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 18247722) has the molecular formula C16H26N4O9 and a molecular weight of 418.40 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid
PubChem CID18247722
Molecular FormulaC16H26N4O9
Molecular Weight418.40 g/mol
Exact Mass418.17
IUPAC Name2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C16H26N4O9/c1-6(2)12(16(28)29)20-13(25)7(3)18-15(27)9(5-11(23)24)19-14(26)8(17)4-10(21)22/h6-9,12H,4-5,17H2,1-3H3,(H,18,27)(H,19,26)(H,20,25)(H,21,22)(H,23,24)(H,28,29)
InChIKeyYOBLHBHBGPKGTN-UHFFFAOYSA-N
XLogP-2.52
TPSA225.22 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.40
LogP ≤ 5-2.52
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic 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

2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18254105
2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22652894
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 145457700
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 18247901
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702670
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18255762
3-amino-4-[[1-[[1-[[1-[[3-carboxy-1-[[1-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 23058113
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 101266612
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]pentanedioic acid
CID 18247708
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18301991
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid
CID 22617404
2-[2-[[4-amino-2-[(2,5-diamino-5-oxopentanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22701387

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid (CID 18247722) is 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid is CC(NC(=O)C(CC(=O)O)NC(=O)C(N)CC(=O)O)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The InChIKey is YOBLHBHBGPKGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O9/c1-6(2)12(16(28)29)20-13(25)7(3)18-15(27)9(5-11(23)24)19-14(26)8(17)4-10(21)22/h6-9,12H,4-5,17H2,1-3H3,(H,18,27)(H,19,26)(H,20,25)(H,21,22)(H,23,24)(H,28,29).
What are the key properties of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid?
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 418.40 g/mol, XLogP of -2.52, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 18247722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).