2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid

C18H32N4O7 — CID 18250246

IUPAC2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(N)CC(=O)O)C(C)CC)C(=O)O
InChIInChI=1S/C18H32N4O7/c1-5-9(3)14(22-16(26)11(19)7-13(24)25)17(27)20-8-12(23)21-15(18(28)29)10(4)6-2/h9-11,14-15H,5-8,19H2,1-4H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29)
InChIKeyKVXWNLGBWHALOJ-UHFFFAOYSA-N
MW416.48 g/mol
LogP-0.95
Rot. Bonds13

About 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid

2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid (PubChem CID 18250246) has the molecular formula C18H32N4O7 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
PubChem CID18250246
Molecular FormulaC18H32N4O7
Molecular Weight416.48 g/mol
Exact Mass416.23
IUPAC Name2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(N)CC(=O)O)C(C)CC)C(=O)O
InChIInChI=1S/C18H32N4O7/c1-5-9(3)14(22-16(26)11(19)7-13(24)25)17(27)20-8-12(23)21-15(18(28)29)10(4)6-2/h9-11,14-15H,5-8,19H2,1-4H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29)
InChIKeyKVXWNLGBWHALOJ-UHFFFAOYSA-N
XLogP-0.95
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.48
LogP ≤ 5-0.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(3S)-3-amino-4-[[(2S,3S)-1-[[2-(carboxymethylamino)-2-oxoethyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 175745280
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18480506
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22700320
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18261019
2-[[2-[[4-amino-2-[(2,4-diamino-4-oxobutanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 22653024
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 22706159
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18263799
2-[[2-[[2-(2-aminopropanoylamino)acetyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18235436
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetic acid
CID 18219152
(2S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]propanoic acid
CID 101128246
(2S,3S)-2-[[2-[[(2S)-2-amino-3-methylbutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 82961749
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]pentanedioic acid
CID 22655815

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid (CID 18250246) is 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)CNC(=O)C(NC(=O)C(N)CC(=O)O)C(C)CC)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
The InChIKey is KVXWNLGBWHALOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O7/c1-5-9(3)14(22-16(26)11(19)7-13(24)25)17(27)20-8-12(23)21-15(18(28)29)10(4)6-2/h9-11,14-15H,5-8,19H2,1-4H3,(H,20,27)(H,21,23)(H,22,26)(H,24,25)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid?
2-[[2-[[2-[(2-amino-3-carboxypropanoyl)amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid has a molecular weight of 416.48 g/mol, XLogP of -0.95, 13 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-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 18250246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).