(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid

About (2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid

(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid (PubChem CID 59990449) has the molecular formula C31H30Cl2N2O5S and a molecular weight of 613.56 g/mol. Its IUPAC name is (2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name	(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
PubChem CID	59990449
Molecular Formula	C31H30Cl2N2O5S
Molecular Weight	613.56 g/mol
Exact Mass	612.13
IUPAC Name	(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid
SMILES	COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)c(Cl)c1Cl
InChI	InChI=1S/C31H30Cl2N2O5S/c1-40-24-9-5-6-10-25(24)41-26-13-11-21(28(32)29(26)33)12-14-27(36)35-17-15-22(16-18-35)30(37)34-23(31(38)39)19-20-7-3-2-4-8-20/h2-14,22-23H,15-19H2,1H3,(H,34,37)(H,38,39)/b14-12+/t23-/m0/s1
InChIKey	XWNAXTKQZDHOJD-KHMHUBCMSA-N
XLogP	6.22
TPSA	95.94 Å²
H-Bond Donors	2
H-Bond Acceptors	5
Rotatable Bonds	10
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.56
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?

The IUPAC name of (2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid (CID 59990449) is (2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for (2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for (2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid is COc1ccccc1Sc1ccc(/C=C/C(=O)N2CCC(C(=O)N[C@@H](Cc3ccccc3)C(=O)O)CC2)c(Cl)c1Cl.

What is the InChIKey of (2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?

The InChIKey is XWNAXTKQZDHOJD-KHMHUBCMSA-N. The full InChI is InChI=1S/C31H30Cl2N2O5S/c1-40-24-9-5-6-10-25(24)41-26-13-11-21(28(32)29(26)33)12-14-27(36)35-17-15-22(16-18-35)30(37)34-23(31(38)39)19-20-7-3-2-4-8-20/h2-14,22-23H,15-19H2,1H3,(H,34,37)(H,38,39)/b14-12+/t23-/m0/s1.

What are the key properties of (2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid?

(2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid has a molecular weight of 613.56 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-[(E)-3-[2,3-dichloro-4-(2-methoxyphenyl)sulfanylphenyl]prop-2-enoyl]piperidine-4-carbonyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 59990449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).