4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

C14H25N5O7 — CID 18492533

IUPAC4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)CN)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C14H25N5O7/c1-6(2)11(19-10(22)4-15)13(24)18-8(5-20)12(23)17-7(14(25)26)3-9(16)21/h6-8,11,20H,3-5,15H2,1-2H3,(H2,16,21)(H,17,23)(H,18,24)(H,19,22)(H,25,26)
InChIKeyOVMKJKYMLGMCHA-UHFFFAOYSA-N
MW375.38 g/mol
LogP-3.99
Rot. Bonds11

About 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (PubChem CID 18492533) has the molecular formula C14H25N5O7 and a molecular weight of 375.38 g/mol. Its IUPAC name is 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
PubChem CID18492533
Molecular FormulaC14H25N5O7
Molecular Weight375.38 g/mol
Exact Mass375.18
IUPAC Name4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
SMILESCC(C)C(NC(=O)CN)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O
InChIInChI=1S/C14H25N5O7/c1-6(2)11(19-10(22)4-15)13(24)18-8(5-20)12(23)17-7(14(25)26)3-9(16)21/h6-8,11,20H,3-5,15H2,1-2H3,(H2,16,21)(H,17,23)(H,18,24)(H,19,22)(H,25,26)
InChIKeyOVMKJKYMLGMCHA-UHFFFAOYSA-N
XLogP-3.99
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.38
LogP ≤ 5-3.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18492292
4-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18485124
2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 18492541
2-[[6-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
CID 18492467
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18485920
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[(2-aminoacetyl)amino]hexanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]butanedioic acid
CID 101397082
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18492255
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18490693
(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
CID 175873236
2-[[2-[[4-amino-2-(2-aminopropanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18233769
4-amino-2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-oxobutanoic acid
CID 18744739
2-[[2-[[4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18303497

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid (CID 18492533) is 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is CC(C)C(NC(=O)CN)C(=O)NC(CO)C(=O)NC(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
The InChIKey is OVMKJKYMLGMCHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O7/c1-6(2)11(19-10(22)4-15)13(24)18-8(5-20)12(23)17-7(14(25)26)3-9(16)21/h6-8,11,20H,3-5,15H2,1-2H3,(H2,16,21)(H,17,23)(H,18,24)(H,19,22)(H,25,26).
What are the key properties of 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid?
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid has a molecular weight of 375.38 g/mol, XLogP of -3.99, 11 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18492533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).