(4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C24H30N4O6S — CID 59909568

IUPAC(4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCSCCNC(=O)[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C24H30N4O6S/c1-16(2)21(23(30)25-13-14-35-3)27-22(29)20(15-17-7-5-4-6-8-17)26-24(31)34-19-11-9-18(10-12-19)28(32)33/h4-12,16,20-21H,13-15H2,1-3H3,(H,25,30)(H,26,31)(H,27,29)/t20?,21-/m0/s1
InChIKeyMWOVDKFVYUMFCP-LBAQZLPGSA-N
MW502.59 g/mol
LogP2.91
Rot. Bonds12

About (4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

(4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 59909568) has the molecular formula C24H30N4O6S and a molecular weight of 502.59 g/mol. Its IUPAC name is (4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
PubChem CID59909568
Molecular FormulaC24H30N4O6S
Molecular Weight502.59 g/mol
Exact Mass502.19
IUPAC Name(4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
SMILESCSCCNC(=O)[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C
InChIInChI=1S/C24H30N4O6S/c1-16(2)21(23(30)25-13-14-35-3)27-22(29)20(15-17-7-5-4-6-8-17)26-24(31)34-19-11-9-18(10-12-19)28(32)33/h4-12,16,20-21H,13-15H2,1-3H3,(H,25,30)(H,26,31)(H,27,29)/t20?,21-/m0/s1
InChIKeyMWOVDKFVYUMFCP-LBAQZLPGSA-N
XLogP2.91
TPSA139.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.59
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl) N-(2-methylsulfanylethyl)carbamate
CID 86123043
tert-butyl 2-[(4-nitrophenoxy)carbonylamino]-3-phenylpropanoate
CID 66953158
benzyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]carbamate
CID 126011117
phenyl N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 126010648
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]acetic acid
CID 19999105
tert-butyl N-[(2S)-1-[[(2R)-1-[[(2S)-1-(4-nitroanilino)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10792250
(4-nitrophenyl) (2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-methylbutanoyl]amino]propanoate
CID 131716970
(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methyl-N-[(2S)-1-(4-nitroanilino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 71403951
(4-nitrophenyl) 2-(phenylmethoxycarbonylamino)butanoate
CID 70581994
(4-nitrophenyl) (2S)-3-phenyl-2-[(2,2,2-trifluoroacetyl)amino]propanoate
CID 154191344
(4-nitrophenyl) N-(2-phenylsulfanylethyl)carbamate
CID 579779
2-[[2-[[2-(2-aminopropanoylamino)-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18237731

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The IUPAC name of (4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 59909568) is (4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.
What is the SMILES notation for (4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The canonical SMILES for (4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CSCCNC(=O)[C@@H](NC(=O)C(Cc1ccccc1)NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)C.
What is the InChIKey of (4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
The InChIKey is MWOVDKFVYUMFCP-LBAQZLPGSA-N. The full InChI is InChI=1S/C24H30N4O6S/c1-16(2)21(23(30)25-13-14-35-3)27-22(29)20(15-17-7-5-4-6-8-17)26-24(31)34-19-11-9-18(10-12-19)28(32)33/h4-12,16,20-21H,13-15H2,1-3H3,(H,25,30)(H,26,31)(H,27,29)/t20?,21-/m0/s1.
What are the key properties of (4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?
(4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 502.59 g/mol, XLogP of 2.91, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) N-[1-[[(2S)-3-methyl-1-(2-methylsulfanylethylamino)-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 59909568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).