(4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid

C25H32N2O7 — CID 156904046

IUPAC(4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)CC(C)(C)C(=O)O
InChIInChI=1S/C25H32N2O7/c1-24(2,3)34-23(30)26-19(15-25(4,5)22(28)29)13-18-11-12-21(20(14-18)27(31)32)33-16-17-9-7-6-8-10-17/h6-12,14,19H,13,15-16H2,1-5H3,(H,26,30)(H,28,29)/t19-/m0/s1
InChIKeyOTWFYHNOFXDWTF-IBGZPJMESA-N
MW472.54 g/mol
LogP5.11
Rot. Bonds10

About (4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid

(4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid (PubChem CID 156904046) has the molecular formula C25H32N2O7 and a molecular weight of 472.54 g/mol. Its IUPAC name is (4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid.

Molecular Properties

Compound Name(4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid
PubChem CID156904046
Molecular FormulaC25H32N2O7
Molecular Weight472.54 g/mol
Exact Mass472.22
IUPAC Name(4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)CC(C)(C)C(=O)O
InChIInChI=1S/C25H32N2O7/c1-24(2,3)34-23(30)26-19(15-25(4,5)22(28)29)13-18-11-12-21(20(14-18)27(31)32)33-16-17-9-7-6-8-10-17/h6-12,14,19H,13,15-16H2,1-5H3,(H,26,30)(H,28,29)/t19-/m0/s1
InChIKeyOTWFYHNOFXDWTF-IBGZPJMESA-N
XLogP5.11
TPSA128.00 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.54
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

benzyl (2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 20583072
(2S)-2-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-(4-phenylmethoxyphenyl)propanoic acid
CID 164680591
2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(2-nitro-5-phenylmethoxyphenyl)propanoic acid
CID 10251323
(2S)-3-(3-borono-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 57380139
benzyl 3-[3,4-bis(phenylmethoxy)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 18627050
5-(4-fluorophenyl)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 154959396
5-[3-(dibenzylamino)-4-fluorophenyl]-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 154942336
(4-nitrophenyl) N-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(4-phenylmethoxyphenyl)propyl]carbamate
CID 10768323
3-(3-chloro-4-phenylmethoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880481
tert-butyl N-[1-bromo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 19261588
3-[4-(2-methoxycarbonylphenoxy)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 170880648
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(3-nitro-4-phosphanyloxyphenyl)propanoate
CID 175078693

Frequently Asked Questions

What is the IUPAC name of (4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid?
The IUPAC name of (4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid (CID 156904046) is (4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid.
What is the SMILES notation for (4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid?
The canonical SMILES for (4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid is CC(C)(C)OC(=O)N[C@@H](Cc1ccc(OCc2ccccc2)c([N+](=O)[O-])c1)CC(C)(C)C(=O)O.
What is the InChIKey of (4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid?
The InChIKey is OTWFYHNOFXDWTF-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N2O7/c1-24(2,3)34-23(30)26-19(15-25(4,5)22(28)29)13-18-11-12-21(20(14-18)27(31)32)33-16-17-9-7-6-8-10-17/h6-12,14,19H,13,15-16H2,1-5H3,(H,26,30)(H,28,29)/t19-/m0/s1.
What are the key properties of (4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid?
(4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid has a molecular weight of 472.54 g/mol, XLogP of 5.11, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-2,2-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(3-nitro-4-phenylmethoxyphenyl)pentanoic acid is sourced from PubChem (CID 156904046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).