(2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide

C11H15N3O6 — CID 91539690

IUPAC(2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide
SMILESC[C@@H](O)[C@H](NCc1cccc([N+](=O)[O-])c1O)C(=O)NO
InChIInChI=1S/C11H15N3O6/c1-6(15)9(11(17)13-18)12-5-7-3-2-4-8(10(7)16)14(19)20/h2-4,6,9,12,15-16,18H,5H2,1H3,(H,13,17)/t6-,9+/m1/s1
InChIKeyXTOBSSHYBYYCAQ-MUWHJKNJSA-N
MW285.26 g/mol
LogP-0.36
Rot. Bonds6

About (2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide

(2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide (PubChem CID 91539690) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is (2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide.

Molecular Properties

Compound Name(2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide
PubChem CID91539690
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name(2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide
SMILESC[C@@H](O)[C@H](NCc1cccc([N+](=O)[O-])c1O)C(=O)NO
InChIInChI=1S/C11H15N3O6/c1-6(15)9(11(17)13-18)12-5-7-3-2-4-8(10(7)16)14(19)20/h2-4,6,9,12,15-16,18H,5H2,1H3,(H,13,17)/t6-,9+/m1/s1
InChIKeyXTOBSSHYBYYCAQ-MUWHJKNJSA-N
XLogP-0.36
TPSA144.96 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 5-0.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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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Related Compounds

N-hydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]acetamide
CID 91196196
2-nitro-6-(propylaminomethyl)phenol
CID 138521206
2-hydroxy-N-[(2-hydroxy-3-nitrophenyl)methyl]acetamide
CID 145093020
(2S)-3-amino-N-hydroxy-2-[(2-nitrophenyl)methylamino]propanamide
CID 87749363
(2R)-2-[(2-methyl-3-nitrophenyl)methylamino]propanoic acid
CID 83194932
methyl 3-methyl-2-[(2-nitrophenyl)methylamino]pentanoate
CID 43230991
N-methyl-2-[(2-methyl-3-nitrophenyl)methylamino]propanamide
CID 54950720
2-[(2-fluoro-3-nitrophenyl)methylamino]propan-1-ol
CID 107348946
2-aminopropanoic acid;3-nitrobenzene-1,2-diol
CID 174413522
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
3-[1-[(2-nitrophenyl)methylamino]ethyl]phenol
CID 43748437
methyl 2-methyl-3-[(2-methyl-3-nitrophenyl)methylamino]butanoate
CID 103114865

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide?
The IUPAC name of (2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide (CID 91539690) is (2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide.
What is the SMILES notation for (2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide?
The canonical SMILES for (2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide is C[C@@H](O)[C@H](NCc1cccc([N+](=O)[O-])c1O)C(=O)NO.
What is the InChIKey of (2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide?
The InChIKey is XTOBSSHYBYYCAQ-MUWHJKNJSA-N. The full InChI is InChI=1S/C11H15N3O6/c1-6(15)9(11(17)13-18)12-5-7-3-2-4-8(10(7)16)14(19)20/h2-4,6,9,12,15-16,18H,5H2,1H3,(H,13,17)/t6-,9+/m1/s1.
What are the key properties of (2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide?
(2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide has a molecular weight of 285.26 g/mol, XLogP of -0.36, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N,3-dihydroxy-2-[(2-hydroxy-3-nitrophenyl)methylamino]butanamide is sourced from PubChem (CID 91539690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).