2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

C17H29N5O8 — CID 18246557

IUPAC2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O8/c1-7(2)4-11(17(29)30)22-16(28)10(6-12(19)23)21-14(26)8(3)20-15(27)9(18)5-13(24)25/h7-11H,4-6,18H2,1-3H3,(H2,19,23)(H,20,27)(H,21,26)(H,22,28)(H,24,25)(H,29,30)
InChIKeyNVNLOJKRHBPQDF-UHFFFAOYSA-N
MW431.45 g/mol
LogP-2.73
Rot. Bonds13

About 2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid

2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 18246557) has the molecular formula C17H29N5O8 and a molecular weight of 431.45 g/mol. Its IUPAC name is 2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID18246557
Molecular FormulaC17H29N5O8
Molecular Weight431.45 g/mol
Exact Mass431.20
IUPAC Name2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CC(=O)O)C(=O)O
InChIInChI=1S/C17H29N5O8/c1-7(2)4-11(17(29)30)22-16(28)10(6-12(19)23)21-14(26)8(3)20-15(27)9(18)5-13(24)25/h7-11H,4-6,18H2,1-3H3,(H2,19,23)(H,20,27)(H,21,26)(H,22,28)(H,24,25)(H,29,30)
InChIKeyNVNLOJKRHBPQDF-UHFFFAOYSA-N
XLogP-2.73
TPSA231.01 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 5-2.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 22652287
2-[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]butanedioic acid
CID 22656073
4-amino-2-[2-[[3-carboxy-2-[(2,4-diamino-4-oxobutanoyl)amino]propanoyl]amino]propanoylamino]-4-oxobutanoic acid
CID 22653277
2-[[2-[2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoic acid
CID 58828187
5-[(3-amino-1-carboxy-3-oxopropyl)amino]-4-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-5-oxopentanoic acid
CID 22702558
4-amino-2-[[4-amino-2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 22652123
2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18219428
2-[[2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18247693
2-[[5-amino-2-[[4-amino-2-[(2-amino-3-carboxypropanoyl)amino]-4-oxobutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18247433
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 100999882
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-carboxypropanoyl]amino]propanoylamino]butanedioic acid
CID 22703646
2-[[4-amino-2-[[4-amino-2-[(2-amino-4-methylpentanoyl)amino]-4-oxobutanoyl]amino]-4-oxobutanoyl]amino]butanedioic acid
CID 22703286

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of 2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid (CID 18246557) is 2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for 2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(CC(N)=O)NC(=O)C(C)NC(=O)C(N)CC(=O)O)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is NVNLOJKRHBPQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N5O8/c1-7(2)4-11(17(29)30)22-16(28)10(6-12(19)23)21-14(26)8(3)20-15(27)9(18)5-13(24)25/h7-11H,4-6,18H2,1-3H3,(H2,19,23)(H,20,27)(H,21,26)(H,22,28)(H,24,25)(H,29,30).
What are the key properties of 2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid?
2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 431.45 g/mol, XLogP of -2.73, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[2-[(2-amino-3-carboxypropanoyl)amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 18246557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).