3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid

C15H26N4O7 — CID 18501942

IUPAC3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C)C(=O)O
InChIInChI=1S/C15H26N4O7/c1-4-7(2)12(16)14(24)19-9(5-11(21)22)13(23)17-6-10(20)18-8(3)15(25)26/h7-9,12H,4-6,16H2,1-3H3,(H,17,23)(H,18,20)(H,19,24)(H,21,22)(H,25,26)
InChIKeySPQSQWBGKGZADR-UHFFFAOYSA-N
MW374.39 g/mol
LogP-1.98
Rot. Bonds11

About 3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid

3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid (PubChem CID 18501942) has the molecular formula C15H26N4O7 and a molecular weight of 374.39 g/mol. Its IUPAC name is 3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
PubChem CID18501942
Molecular FormulaC15H26N4O7
Molecular Weight374.39 g/mol
Exact Mass374.18
IUPAC Name3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid
SMILESCCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C)C(=O)O
InChIInChI=1S/C15H26N4O7/c1-4-7(2)12(16)14(24)19-9(5-11(21)22)13(23)17-6-10(20)18-8(3)15(25)26/h7-9,12H,4-6,16H2,1-3H3,(H,17,23)(H,18,20)(H,19,24)(H,21,22)(H,25,26)
InChIKeySPQSQWBGKGZADR-UHFFFAOYSA-N
XLogP-1.98
TPSA187.92 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.39
LogP ≤ 5-1.98
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoic acid
CID 18501961
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18294270
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18501869
2-[[2-[[6-amino-2-[(2-amino-3-methylpentanoyl)amino]hexanoyl]amino]acetyl]amino]propanoic acid
CID 18295940
3-[(2-amino-3-methylpentanoyl)amino]-4-[[1-(1-carboxyethylamino)-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18502102
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-carboxybutanoyl]amino]acetyl]amino]-3-methylpentanoic acid
CID 18293561
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-3-carboxypropanoyl]amino]butanedioic acid
CID 18501865
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18295071
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]acetyl]amino]-3-sulfanylpropanoic acid
CID 18501546
(2S)-2-[[2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 25260313
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]acetyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 18294528
2-[[2-[[5-amino-2-[(2-amino-3-methylpentanoyl)amino]-5-oxopentanoyl]amino]acetyl]amino]pentanedioic acid
CID 18293954

Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?
The IUPAC name of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid (CID 18501942) is 3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid is CCC(C)C(N)C(=O)NC(CC(=O)O)C(=O)NCC(=O)NC(C)C(=O)O.
What is the InChIKey of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?
The InChIKey is SPQSQWBGKGZADR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O7/c1-4-7(2)12(16)14(24)19-9(5-11(21)22)13(23)17-6-10(20)18-8(3)15(25)26/h7-9,12H,4-6,16H2,1-3H3,(H,17,23)(H,18,20)(H,19,24)(H,21,22)(H,25,26).
What are the key properties of 3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid?
3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid has a molecular weight of 374.39 g/mol, XLogP of -1.98, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-3-methylpentanoyl)amino]-4-[[2-(1-carboxyethylamino)-2-oxoethyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18501942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).