(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid

C31H35N3O7 — CID 166627038

IUPAC(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C31H35N3O7/c1-20-24(11-8-12-25(20)23-9-4-3-5-10-23)19-41-28-15-14-22(17-27(28)34(39)40)18-33-16-7-6-13-26(33)30(36)32-29(21(2)35)31(37)38/h3-5,8-12,14-15,17,21,26,29,35H,6-7,13,16,18-19H2,1-2H3,(H,32,36)(H,37,38)/t21-,26+,29+/m1/s1
InChIKeyWJUGXVVGJBMWKY-LVWCUCSXSA-N
MW561.64 g/mol
LogP4.45
Rot. Bonds11

About (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid

(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid (PubChem CID 166627038) has the molecular formula C31H35N3O7 and a molecular weight of 561.64 g/mol. Its IUPAC name is (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid
PubChem CID166627038
Molecular FormulaC31H35N3O7
Molecular Weight561.64 g/mol
Exact Mass561.25
IUPAC Name(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid
SMILESCc1c(COc2ccc(CN3CCCC[C@H]3C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C31H35N3O7/c1-20-24(11-8-12-25(20)23-9-4-3-5-10-23)19-41-28-15-14-22(17-27(28)34(39)40)18-33-16-7-6-13-26(33)30(36)32-29(21(2)35)31(37)38/h3-5,8-12,14-15,17,21,26,29,35H,6-7,13,16,18-19H2,1-2H3,(H,32,36)(H,37,38)/t21-,26+,29+/m1/s1
InChIKeyWJUGXVVGJBMWKY-LVWCUCSXSA-N
XLogP4.45
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.64
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid?
The IUPAC name of (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid (CID 166627038) is (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid.
What is the SMILES notation for (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid?
The canonical SMILES for (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid is Cc1c(COc2ccc(CN3CCCC[C@H]3C(=O)N[C@H](C(=O)O)[C@@H](C)O)cc2[N+](=O)[O-])cccc1-c1ccccc1.
What is the InChIKey of (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid?
The InChIKey is WJUGXVVGJBMWKY-LVWCUCSXSA-N. The full InChI is InChI=1S/C31H35N3O7/c1-20-24(11-8-12-25(20)23-9-4-3-5-10-23)19-41-28-15-14-22(17-27(28)34(39)40)18-33-16-7-6-13-26(33)30(36)32-29(21(2)35)31(37)38/h3-5,8-12,14-15,17,21,26,29,35H,6-7,13,16,18-19H2,1-2H3,(H,32,36)(H,37,38)/t21-,26+,29+/m1/s1.
What are the key properties of (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid?
(2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid has a molecular weight of 561.64 g/mol, XLogP of 4.45, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]piperidine-2-carbonyl]amino]butanoic acid is sourced from PubChem (CID 166627038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).