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

C17H30N4O7 — CID 18254105

IUPAC2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H30N4O7/c1-7(2)12(20-15(25)10(18)6-11(22)23)16(26)19-9(5)14(24)21-13(8(3)4)17(27)28/h7-10,12-13H,6,18H2,1-5H3,(H,19,26)(H,20,25)(H,21,24)(H,22,23)(H,27,28)
InChIKeyATWJINGTKGZCCI-UHFFFAOYSA-N
MW402.45 g/mol
LogP-1.34
Rot. Bonds11

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

2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 18254105) has the molecular formula C17H30N4O7 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
PubChem CID18254105
Molecular FormulaC17H30N4O7
Molecular Weight402.45 g/mol
Exact Mass402.21
IUPAC Name2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C17H30N4O7/c1-7(2)12(20-15(25)10(18)6-11(22)23)16(26)19-9(5)14(24)21-13(8(3)4)17(27)28/h7-10,12-13H,6,18H2,1-5H3,(H,19,26)(H,20,25)(H,21,24)(H,22,23)(H,27,28)
InChIKeyATWJINGTKGZCCI-UHFFFAOYSA-N
XLogP-1.34
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 5-1.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]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-carboxypropanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18247722
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 18301950
(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 101266612
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18254422
2-[2-[(2-amino-3-hydroxypropanoyl)amino]propanoylamino]-3-methylbutanoic acid
CID 18223804
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylbutanoyl]amino]butanedioic acid
CID 22617404
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-3-methylbutanoic acid
CID 57329387
2-[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 22652894
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250113
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-methylpentanoyl]amino]-3-methylbutanoic acid
CID 22702651
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-methylbutanoic acid
CID 18224171
2-[[2-[2-[(2-amino-3-sulfanylpropanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18254824

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid (CID 18254105) is 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid is CC(NC(=O)C(NC(=O)C(N)CC(=O)O)C(C)C)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The InChIKey is ATWJINGTKGZCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O7/c1-7(2)12(20-15(25)10(18)6-11(22)23)16(26)19-9(5)14(24)21-13(8(3)4)17(27)28/h7-10,12-13H,6,18H2,1-5H3,(H,19,26)(H,20,25)(H,21,24)(H,22,23)(H,27,28).
What are the key properties of 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid?
2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 402.45 g/mol, XLogP of -1.34, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylbutanoyl]amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 18254105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).