(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid

C18H24N2O6 — CID 57320491

IUPAC(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)CC(N)C(=O)N(C(=O)OCc1ccccc1)[C@H](C=O)CC(=O)O
InChIInChI=1S/C18H24N2O6/c1-12(2)8-15(19)17(24)20(14(10-21)9-16(22)23)18(25)26-11-13-6-4-3-5-7-13/h3-7,10,12,14-15H,8-9,11,19H2,1-2H3,(H,22,23)/t14-,15?/m0/s1
InChIKeyOYDDSDITBHPWRZ-MLCCFXAWSA-N
MW364.40 g/mol
LogP1.57
Rot. Bonds9

About (3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid

(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid (PubChem CID 57320491) has the molecular formula C18H24N2O6 and a molecular weight of 364.40 g/mol. Its IUPAC name is (3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
PubChem CID57320491
Molecular FormulaC18H24N2O6
Molecular Weight364.40 g/mol
Exact Mass364.16
IUPAC Name(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid
SMILESCC(C)CC(N)C(=O)N(C(=O)OCc1ccccc1)[C@H](C=O)CC(=O)O
InChIInChI=1S/C18H24N2O6/c1-12(2)8-15(19)17(24)20(14(10-21)9-16(22)23)18(25)26-11-13-6-4-3-5-7-13/h3-7,10,12,14-15H,8-9,11,19H2,1-2H3,(H,22,23)/t14-,15?/m0/s1
InChIKeyOYDDSDITBHPWRZ-MLCCFXAWSA-N
XLogP1.57
TPSA127.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-2-amino-4-methylpentanoyl]-N-[4-(2-fluorophenoxy)-1-oxobutan-2-yl]carbamate
CID 57022051
2-[(2-amino-3-hydroxypropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70470056
2-[(2-amino-3-phenylpropanoyl)-phenylmethoxycarbonylamino]-4-methylpentanoic acid
CID 70369106
benzyl N-[(2S)-2-aminopropanoyl]-N-[(2S)-1-oxopropan-2-yl]carbamate
CID 22853810
(3S)-3-[bis(phenylmethoxy)amino]-4-oxobutanoic acid
CID 90942875
benzyl 2-amino-4-methylpentanoate;hydrochloride
CID 19885596
(2R)-2-amino-5-oxo-5-[[(2R)-1-oxopropan-2-yl]-phenylmethoxycarbonylamino]pentanoic acid
CID 18598820
(3R)-5-methyl-3-phenylmethoxycarbonylhexanoic acid
CID 22874407
benzyl N-[(2S)-2-amino-3-phenylpropanoyl]-N-[(2S)-4-diazo-3-oxobutan-2-yl]carbamate
CID 90704407
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
benzyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]propanoate
CID 16742166
benzyl N-[(2R)-2-amino-4-methylpentanoyl]carbamate
CID 150888209

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid (CID 57320491) is (3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid is CC(C)CC(N)C(=O)N(C(=O)OCc1ccccc1)[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid?
The InChIKey is OYDDSDITBHPWRZ-MLCCFXAWSA-N. The full InChI is InChI=1S/C18H24N2O6/c1-12(2)8-15(19)17(24)20(14(10-21)9-16(22)23)18(25)26-11-13-6-4-3-5-7-13/h3-7,10,12,14-15H,8-9,11,19H2,1-2H3,(H,22,23)/t14-,15?/m0/s1.
What are the key properties of (3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid?
(3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid has a molecular weight of 364.40 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(2-amino-4-methylpentanoyl)-phenylmethoxycarbonylamino]-4-oxobutanoic acid is sourced from PubChem (CID 57320491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).