(2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid

C16H16N2O5 — CID 68859133

IUPAC(2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C16H16N2O5/c19-13-7-6-12(15(9-13)18(22)23)8-14(16(20)21)17-10-11-4-2-1-3-5-11/h1-7,9,14,17,19H,8,10H2,(H,20,21)/t14-/m0/s1
InChIKeyCRTOKRWMAPBEKF-AWEZNQCLSA-N
MW316.31 g/mol
LogP2.09
Rot. Bonds7

About (2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid

(2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid (PubChem CID 68859133) has the molecular formula C16H16N2O5 and a molecular weight of 316.31 g/mol. Its IUPAC name is (2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid
PubChem CID68859133
Molecular FormulaC16H16N2O5
Molecular Weight316.31 g/mol
Exact Mass316.11
IUPAC Name(2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid
SMILESO=C(O)[C@H](Cc1ccc(O)cc1[N+](=O)[O-])NCc1ccccc1
InChIInChI=1S/C16H16N2O5/c19-13-7-6-12(15(9-13)18(22)23)8-14(16(20)21)17-10-11-4-2-1-3-5-11/h1-7,9,14,17,19H,8,10H2,(H,20,21)/t14-/m0/s1
InChIKeyCRTOKRWMAPBEKF-AWEZNQCLSA-N
XLogP2.09
TPSA112.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-(benzylamino)-3-(3,4-dihydroxy-2-nitrophenyl)propanoic acid
CID 135341101
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007
(2S)-2-(benzylamino)-3-phenylpropanoic acid
CID 11832004
3-(4-hydroxyphenyl)-2-[(3-hydroxyphenyl)methylamino]propanoic acid
CID 82364579
methyl (2S)-2-[(4-carbamoyl-2-nitrophenyl)methylamino]-3-phenylpropanoate
CID 70115581
methyl (2S)-3-(4-hydroxy-2-nitrophenyl)-2-[[(2S)-3-phenyl-2-[[(2S)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]propanoyl]amino]propanoate
CID 100985478
(2R)-2-(benzylamino)-3-(4-phenylphenyl)propanoic acid
CID 121475383
benzyl (2S)-2-(benzylamino)-3-[4-hydroxy-2-(trifluoromethylsulfonyl)phenyl]propanoate
CID 91225489
(2S)-2-(benzylamino)-5-[[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-5-oxopentanoic acid
CID 70500330
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 70477172
(2S)-2-(benzylamino)-3-(1H-indol-3-yl)propanoic acid
CID 11483261
2-[(3-fluorophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 82364596

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid?
The IUPAC name of (2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid (CID 68859133) is (2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid.
What is the SMILES notation for (2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid?
The canonical SMILES for (2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid is O=C(O)[C@H](Cc1ccc(O)cc1[N+](=O)[O-])NCc1ccccc1.
What is the InChIKey of (2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid?
The InChIKey is CRTOKRWMAPBEKF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N2O5/c19-13-7-6-12(15(9-13)18(22)23)8-14(16(20)21)17-10-11-4-2-1-3-5-11/h1-7,9,14,17,19H,8,10H2,(H,20,21)/t14-/m0/s1.
What are the key properties of (2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid?
(2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid has a molecular weight of 316.31 g/mol, XLogP of 2.09, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(benzylamino)-3-(4-hydroxy-2-nitrophenyl)propanoic acid is sourced from PubChem (CID 68859133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).