2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid

C17H30N4O7 — CID 18234583

IUPAC2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C17H30N4O7/c1-8(2)7-12(17(27)28)21-15(25)10(4)19-16(26)11(5-6-13(22)23)20-14(24)9(3)18/h8-12H,5-7,18H2,1-4H3,(H,19,26)(H,20,24)(H,21,25)(H,22,23)(H,27,28)
InChIKeyODVYLHIRERLAKX-UHFFFAOYSA-N
MW402.45 g/mol
LogP-1.20
Rot. Bonds12

About 2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid

2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18234583) has the molecular formula C17H30N4O7 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid
PubChem CID18234583
Molecular FormulaC17H30N4O7
Molecular Weight402.45 g/mol
Exact Mass402.21
IUPAC Name2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)O
InChIInChI=1S/C17H30N4O7/c1-8(2)7-12(17(27)28)21-15(25)10(4)19-16(26)11(5-6-13(22)23)20-14(24)9(3)18/h8-12H,5-7,18H2,1-4H3,(H,19,26)(H,20,24)(H,21,25)(H,22,23)(H,27,28)
InChIKeyODVYLHIRERLAKX-UHFFFAOYSA-N
XLogP-1.20
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.45
LogP ≤ 5-1.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18233784
2-[2-[[2-(2-aminopropanoylamino)-4-methylpentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 4584163
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 175717143
5-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]-5-oxopentanoic acid
CID 18232688
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18233979
4-(2-aminopropanoylamino)-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18218343
2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18232887
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-4-methylpentanoyl]amino]pentanedioic acid
CID 18745301
2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18233844
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 42603091
2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]pentanedioic acid
CID 18221982
6-amino-2-[[2-[2-(2-aminopropanoylamino)propanoylamino]-4-carboxybutanoyl]amino]hexanoic acid
CID 18232693

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 18234583) is 2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(CCC(=O)O)NC(=O)C(C)N)C(=O)O.
What is the InChIKey of 2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The InChIKey is ODVYLHIRERLAKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30N4O7/c1-8(2)7-12(17(27)28)21-15(25)10(4)19-16(26)11(5-6-13(22)23)20-14(24)9(3)18/h8-12H,5-7,18H2,1-4H3,(H,19,26)(H,20,24)(H,21,25)(H,22,23)(H,27,28).
What are the key properties of 2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid has a molecular weight of 402.45 g/mol, XLogP of -1.20, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18234583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).