(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid

C17H15N3O8 — CID 102509784

IUPAC(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O8/c21-16(22)15(8-11-4-2-1-3-5-11)18-17(23)28-10-12-6-13(19(24)25)9-14(7-12)20(26)27/h1-7,9,15H,8,10H2,(H,18,23)(H,21,22)/t15-/m1/s1
InChIKeyUAYGLHQRQABYSG-OAHLLOKOSA-N
MW389.32 g/mol
LogP2.43
Rot. Bonds8

About (2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid

(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid (PubChem CID 102509784) has the molecular formula C17H15N3O8 and a molecular weight of 389.32 g/mol. Its IUPAC name is (2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
PubChem CID102509784
Molecular FormulaC17H15N3O8
Molecular Weight389.32 g/mol
Exact Mass389.09
IUPAC Name(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid
SMILESO=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C17H15N3O8/c21-16(22)15(8-11-4-2-1-3-5-11)18-17(23)28-10-12-6-13(19(24)25)9-14(7-12)20(26)27/h1-7,9,15H,8,10H2,(H,18,23)(H,21,22)/t15-/m1/s1
InChIKeyUAYGLHQRQABYSG-OAHLLOKOSA-N
XLogP2.43
TPSA161.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.32
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

3-(3-fluoro-5-nitrophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 103954495
(4-nitrophenyl)methyl (2R)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 51905805
(2R)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoic acid
CID 7039897
(2S)-4-[[(1S)-1-carboxy-2-phenylethyl]amino]-4-oxo-2-(phenylmethoxycarbonylamino)butanoic acid
CID 18601092
(2S)-2-(phenylmethoxycarbonylamino)-3-(4-phenylphenyl)propanoic acid
CID 7010375
ethane;2-[[4-(methoxymethyl)phenyl]methoxycarbonylamino]-3-phenylpropanoic acid
CID 90811046
3-(4-carbamoylphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309263
3-[(4-nitrophenyl)methyl]-2,6-bis(phenylmethoxycarbonylamino)heptanedioic acid
CID 70378280
(2S)-3-(4-aminophenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 22309274
[(2S)-3-phenyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]propanoyl] 3,5-dinitrobenzoate
CID 10864566
4-[(3-fluoro-5-nitrophenyl)methylsulfanyl]-2-(phenylmethoxycarbonylamino)butanoic acid
CID 113358085
3-(3-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoic acid
CID 14770714

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid (CID 102509784) is (2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid is O=C(N[C@H](Cc1ccccc1)C(=O)O)OCc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid?
The InChIKey is UAYGLHQRQABYSG-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15N3O8/c21-16(22)15(8-11-4-2-1-3-5-11)18-17(23)28-10-12-6-13(19(24)25)9-14(7-12)20(26)27/h1-7,9,15H,8,10H2,(H,18,23)(H,21,22)/t15-/m1/s1.
What are the key properties of (2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid?
(2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid has a molecular weight of 389.32 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,5-dinitrophenyl)methoxycarbonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 102509784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).