(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid

C26H27ClF2N2O5 — CID 123140974

IUPAC(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CC1
InChIInChI=1S/C26H27ClF2N2O5/c27-19-5-4-18(12-20(19)28)22(13-26(34)35)30(14-16-1-2-16)15-17-3-6-23(21(29)11-17)36-10-9-31-24(32)7-8-25(31)33/h3-8,11-12,16,22,32-33H,1-2,9-10,13-15H2,(H,34,35)/t22-/m0/s1
InChIKeyLVCZPLZIGLSXHQ-QFIPXVFZSA-N
MW520.96 g/mol
LogP5.34
Rot. Bonds12

About (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid

(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid (PubChem CID 123140974) has the molecular formula C26H27ClF2N2O5 and a molecular weight of 520.96 g/mol. Its IUPAC name is (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid.

Molecular Properties

Compound Name(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
PubChem CID123140974
Molecular FormulaC26H27ClF2N2O5
Molecular Weight520.96 g/mol
Exact Mass520.16
IUPAC Name(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid
SMILESO=C(O)C[C@@H](c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CC1
InChIInChI=1S/C26H27ClF2N2O5/c27-19-5-4-18(12-20(19)28)22(13-26(34)35)30(14-16-1-2-16)15-17-3-6-23(21(29)11-17)36-10-9-31-24(32)7-8-25(31)33/h3-8,11-12,16,22,32-33H,1-2,9-10,13-15H2,(H,34,35)/t22-/m0/s1
InChIKeyLVCZPLZIGLSXHQ-QFIPXVFZSA-N
XLogP5.34
TPSA95.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.96
LogP ≤ 55.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
The IUPAC name of (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid (CID 123140974) is (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid.
What is the SMILES notation for (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
The canonical SMILES for (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid is O=C(O)C[C@@H](c1ccc(Cl)c(F)c1)N(Cc1ccc(OCCn2c(O)ccc2O)c(F)c1)CC1CC1.
What is the InChIKey of (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
The InChIKey is LVCZPLZIGLSXHQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H27ClF2N2O5/c27-19-5-4-18(12-20(19)28)22(13-26(34)35)30(14-16-1-2-16)15-17-3-6-23(21(29)11-17)36-10-9-31-24(32)7-8-25(31)33/h3-8,11-12,16,22,32-33H,1-2,9-10,13-15H2,(H,34,35)/t22-/m0/s1.
What are the key properties of (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid?
(3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid has a molecular weight of 520.96 g/mol, XLogP of 5.34, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-chloro-3-fluorophenyl)-3-[cyclopropylmethyl-[[4-[2-(2,5-dihydroxypyrrol-1-yl)ethoxy]-3-fluorophenyl]methyl]amino]propanoic acid is sourced from PubChem (CID 123140974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).