(2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide

C14H21N3O4 — CID 44200812

IUPAC(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide
SMILESCCCCCNC(=O)[C@@H]([C@H](C1=CC=C(C=C1)[N+](=O)[O-])O)N
InChIInChI=1S/C14H21N3O4/c1-2-3-4-9-16-14(19)12(15)13(18)10-5-7-11(8-6-10)17(20)21/h5-8,12-13,18H,2-4,9,15H2,1H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyWAAFNPOZXHQUEK-OLZOCXBDSA-N
MW295.33 g/mol
LogP1.10
Rot. Bonds7

About (2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide

(2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide (PubChem CID 44200812) has the molecular formula C14H21N3O4 and a molecular weight of 295.33 g/mol. Its IUPAC name is (2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide.

Molecular Properties

Compound Name(2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide
PubChem CID44200812
Molecular FormulaC14H21N3O4
Molecular Weight295.33 g/mol
Exact Mass295.15
IUPAC Name(2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide
SMILESCCCCCNC(=O)[C@@H]([C@H](C1=CC=C(C=C1)[N+](=O)[O-])O)N
InChIInChI=1S/C14H21N3O4/c1-2-3-4-9-16-14(19)12(15)13(18)10-5-7-11(8-6-10)17(20)21/h5-8,12-13,18H,2-4,9,15H2,1H3,(H,16,19)/t12-,13+/m1/s1
InChIKeyWAAFNPOZXHQUEK-OLZOCXBDSA-N
XLogP1.10
TPSA121.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity338

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.33
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-3-(4-nitrophenyl)-N-pentylpropanamide?
The IUPAC name of (2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide (CID 44200812) is (2R,3S)-2-amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide.
What is the SMILES notation for (2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide?
The canonical SMILES for (2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide is CCCCCNC(=O)[C@@H]([C@H](C1=CC=C(C=C1)[N+](=O)[O-])O)N.
What is the InChIKey of (2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide?
The InChIKey is WAAFNPOZXHQUEK-OLZOCXBDSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-3-4-9-16-14(19)12(15)13(18)10-5-7-11(8-6-10)17(20)21/h5-8,12-13,18H,2-4,9,15H2,1H3,(H,16,19)/t12-,13+/m1/s1.
What are the key properties of (2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide?
(2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide has a molecular weight of 295.33 g/mol, XLogP of 1.10, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-2-Amino-3-hydroxy-3-(4-nitrophenyl)-N-pentylpropanamide is sourced from PubChem (CID 44200812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).