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

C18H20N4O6 — CID 44592735

IUPAC(2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide
SMILESN[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O6/c19-15(16(23)12-6-8-13(9-7-12)22(27)28)18(25)20-14(17(24)21-26)10-11-4-2-1-3-5-11/h1-9,14-16,23,26H,10,19H2,(H,20,25)(H,21,24)/t14-,15+,16-/m0/s1
InChIKeyRWNRWRAUBGOASE-XHSDSOJGSA-N
MW388.38 g/mol
LogP0.19
Rot. Bonds8

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

(2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide (PubChem CID 44592735) has the molecular formula C18H20N4O6 and a molecular weight of 388.38 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide.

Molecular Properties

Compound Name(2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide
PubChem CID44592735
Molecular FormulaC18H20N4O6
Molecular Weight388.38 g/mol
Exact Mass388.14
IUPAC Name(2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide
SMILESN[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NO)[C@@H](O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C18H20N4O6/c19-15(16(23)12-6-8-13(9-7-12)22(27)28)18(25)20-14(17(24)21-26)10-11-4-2-1-3-5-11/h1-9,14-16,23,26H,10,19H2,(H,20,25)(H,21,24)/t14-,15+,16-/m0/s1
InChIKeyRWNRWRAUBGOASE-XHSDSOJGSA-N
XLogP0.19
TPSA167.82 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.38
LogP ≤ 50.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'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-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide?
The IUPAC name of (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide (CID 44592735) is (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide.
What is the SMILES notation for (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide?
The canonical SMILES for (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide is N[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)NO)[C@@H](O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide?
The InChIKey is RWNRWRAUBGOASE-XHSDSOJGSA-N. The full InChI is InChI=1S/C18H20N4O6/c19-15(16(23)12-6-8-13(9-7-12)22(27)28)18(25)20-14(17(24)21-26)10-11-4-2-1-3-5-11/h1-9,14-16,23,26H,10,19H2,(H,20,25)(H,21,24)/t14-,15+,16-/m0/s1.
What are the key properties of (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide?
(2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide has a molecular weight of 388.38 g/mol, XLogP of 0.19, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-amino-3-hydroxy-N-[(2S)-1-(hydroxyamino)-1-oxo-3-phenylpropan-2-yl]-3-(4-nitrophenyl)propanamide is sourced from PubChem (CID 44592735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).