(2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid

C29H31N3O7 — CID 166632237

IUPAC(2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C29H31N3O7/c1-19-22(9-5-10-23(19)21-7-3-2-4-8-21)18-39-27-13-12-20(15-26(27)32(37)38)16-31-14-6-11-25(31)28(34)30-24(17-33)29(35)36/h2-5,7-10,12-13,15,24-25,33H,6,11,14,16-18H2,1H3,(H,30,34)(H,35,36)/t24-,25-/m0/s1
InChIKeyRVPGHDNIIXMOCE-DQEYMECFSA-N
MW533.58 g/mol
LogP3.68
Rot. Bonds11

About (2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 166632237) has the molecular formula C29H31N3O7 and a molecular weight of 533.58 g/mol. Its IUPAC name is (2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID166632237
Molecular FormulaC29H31N3O7
Molecular Weight533.58 g/mol
Exact Mass533.22
IUPAC Name(2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1
InChIInChI=1S/C29H31N3O7/c1-19-22(9-5-10-23(19)21-7-3-2-4-8-21)18-39-27-13-12-20(15-26(27)32(37)38)16-31-14-6-11-25(31)28(34)30-24(17-33)29(35)36/h2-5,7-10,12-13,15,24-25,33H,6,11,14,16-18H2,1H3,(H,30,34)(H,35,36)/t24-,25-/m0/s1
InChIKeyRVPGHDNIIXMOCE-DQEYMECFSA-N
XLogP3.68
TPSA142.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.58
LogP ≤ 53.68
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)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid (CID 166632237) is (2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid is Cc1c(COc2ccc(CN3CCC[C@H]3C(=O)N[C@@H](CO)C(=O)O)cc2[N+](=O)[O-])cccc1-c1ccccc1.
What is the InChIKey of (2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is RVPGHDNIIXMOCE-DQEYMECFSA-N. The full InChI is InChI=1S/C29H31N3O7/c1-19-22(9-5-10-23(19)21-7-3-2-4-8-21)18-39-27-13-12-20(15-26(27)32(37)38)16-31-14-6-11-25(31)28(34)30-24(17-33)29(35)36/h2-5,7-10,12-13,15,24-25,33H,6,11,14,16-18H2,1H3,(H,30,34)(H,35,36)/t24-,25-/m0/s1.
What are the key properties of (2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 533.58 g/mol, XLogP of 3.68, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-hydroxy-2-[[(2S)-1-[[4-[(2-methyl-3-phenylphenyl)methoxy]-3-nitrophenyl]methyl]pyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 166632237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).