(2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide

C18H21N3O5 — CID 44592664

IUPAC(2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide
SMILESN[C@@H](C(=O)N[C@H](CO)Cc1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5/c19-16(17(23)13-6-8-15(9-7-13)21(25)26)18(24)20-14(11-22)10-12-4-2-1-3-5-12/h1-9,14,16-17,22-23H,10-11,19H2,(H,20,24)/t14-,16+,17-/m0/s1
InChIKeyMEFNREVCIWHFEW-UAGQMJEPSA-N
MW359.38 g/mol
LogP0.68
Rot. Bonds8

About (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide

(2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide (PubChem CID 44592664) has the molecular formula C18H21N3O5 and a molecular weight of 359.38 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide
PubChem CID44592664
Molecular FormulaC18H21N3O5
Molecular Weight359.38 g/mol
Exact Mass359.15
IUPAC Name(2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide
SMILESN[C@@H](C(=O)N[C@H](CO)Cc1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H21N3O5/c19-16(17(23)13-6-8-15(9-7-13)21(25)26)18(24)20-14(11-22)10-12-4-2-1-3-5-12/h1-9,14,16-17,22-23H,10-11,19H2,(H,20,24)/t14-,16+,17-/m0/s1
InChIKeyMEFNREVCIWHFEW-UAGQMJEPSA-N
XLogP0.68
TPSA138.72 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 50.68
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide?
The IUPAC name of (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide (CID 44592664) is (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide?
The canonical SMILES for (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide is N[C@@H](C(=O)N[C@H](CO)Cc1ccccc1)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide?
The InChIKey is MEFNREVCIWHFEW-UAGQMJEPSA-N. The full InChI is InChI=1S/C18H21N3O5/c19-16(17(23)13-6-8-15(9-7-13)21(25)26)18(24)20-14(11-22)10-12-4-2-1-3-5-12/h1-9,14,16-17,22-23H,10-11,19H2,(H,20,24)/t14-,16+,17-/m0/s1.
What are the key properties of (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide?
(2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide has a molecular weight of 359.38 g/mol, XLogP of 0.68, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 44592664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).