4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid

C21H31N3O6 — CID 175356954

IUPAC4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid
SMILESCC(C)C(N)C(=O)N(C(=O)OC(C)(C)C)C(C(=O)O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C21H31N3O6/c1-12(2)15(23)18(26)24(20(29)30-21(3,4)5)16(19(27)28)17(25)14(22)11-13-9-7-6-8-10-13/h6-10,12,14-16H,11,22-23H2,1-5H3,(H,27,28)
InChIKeyFYHSGYXKECAXME-UHFFFAOYSA-N
MW421.49 g/mol
LogP1.33
Rot. Bonds8

About 4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid

4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid (PubChem CID 175356954) has the molecular formula C21H31N3O6 and a molecular weight of 421.49 g/mol. Its IUPAC name is 4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid
PubChem CID175356954
Molecular FormulaC21H31N3O6
Molecular Weight421.49 g/mol
Exact Mass421.22
IUPAC Name4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid
SMILESCC(C)C(N)C(=O)N(C(=O)OC(C)(C)C)C(C(=O)O)C(=O)C(N)Cc1ccccc1
InChIInChI=1S/C21H31N3O6/c1-12(2)15(23)18(26)24(20(29)30-21(3,4)5)16(19(27)28)17(25)14(22)11-13-9-7-6-8-10-13/h6-10,12,14-16H,11,22-23H2,1-5H3,(H,27,28)
InChIKeyFYHSGYXKECAXME-UHFFFAOYSA-N
XLogP1.33
TPSA153.02 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.49
LogP ≤ 51.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid with MolForge

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Related Compounds

tert-butyl N-amino-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 135391413
tert-butyl N-amino-N-[(2R)-2-amino-3-phenylpropanoyl]carbamate
CID 154179314
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2S,3S,4R,5S)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 22881820
tert-butyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-1-[[(2R,3S,4R,5R)-5-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 57187209
tert-butyl 2-[[(2S)-2-amino-3-phenylpropanoyl]-hydroxyamino]-3-methylbutanoate
CID 118536573
tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S)-5-amino-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 22881819
2-[(2-amino-3-methylbutanoyl)-(2-amino-3-phenylpropanoyl)amino]-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]indol-3-yl]propanoic acid
CID 70542474
(2R)-2-amino-N-(3,3-dimethylbutan-2-yl)-N-methyl-3-phenylpropanamide
CID 78985588
tert-butyl N-[(2S)-1-[[(4S,7S)-7-amino-5,6-dihydroxy-2,9-dimethyldecan-4-yl]-[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-methylbutanoyl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 57198681
methyl (2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoate
CID 67423761
tert-butyl N-[(2S)-1-[[(2S,3R,4R,5S,8S)-5-amino-8-[[(2S)-2-amino-3-phenylpropanoyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,4-dihydroxy-9-methyl-7-oxo-1,6-diphenyldecan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-[(2S)-2-amino-3-phenylpropanoyl]carbamate
CID 88511757
(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]-methylamino]-3-methylbutanoic acid
CID 86751008

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid?
The IUPAC name of 4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid (CID 175356954) is 4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid.
What is the SMILES notation for 4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid?
The canonical SMILES for 4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid is CC(C)C(N)C(=O)N(C(=O)OC(C)(C)C)C(C(=O)O)C(=O)C(N)Cc1ccccc1.
What is the InChIKey of 4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid?
The InChIKey is FYHSGYXKECAXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O6/c1-12(2)15(23)18(26)24(20(29)30-21(3,4)5)16(19(27)28)17(25)14(22)11-13-9-7-6-8-10-13/h6-10,12,14-16H,11,22-23H2,1-5H3,(H,27,28).
What are the key properties of 4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid?
4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid has a molecular weight of 421.49 g/mol, XLogP of 1.33, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-amino-3-methylbutanoyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-oxo-5-phenylpentanoic acid is sourced from PubChem (CID 175356954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).