methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate

C23H24N2O3S — CID 87372828

IUPACmethyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate
SMILESCOC(=O)C(CCS)N[C@@H]1C=CC=CN1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C23H24N2O3S/c1-28-23(27)20(14-16-29)24-21-13-7-8-15-25(21)22(26)19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-13,15,20-21,24,29H,14,16H2,1H3/t20?,21-/m0/s1
InChIKeyWVBYAIMFECXFKX-LBAQZLPGSA-N
MW408.52 g/mol
LogP3.66
Rot. Bonds7

About methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate

methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate (PubChem CID 87372828) has the molecular formula C23H24N2O3S and a molecular weight of 408.52 g/mol. Its IUPAC name is methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate
PubChem CID87372828
Molecular FormulaC23H24N2O3S
Molecular Weight408.52 g/mol
Exact Mass408.15
IUPAC Namemethyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate
SMILESCOC(=O)C(CCS)N[C@@H]1C=CC=CN1C(=O)c1ccccc1-c1ccccc1
InChIInChI=1S/C23H24N2O3S/c1-28-23(27)20(14-16-29)24-21-13-7-8-15-25(21)22(26)19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-13,15,20-21,24,29H,14,16H2,1H3/t20?,21-/m0/s1
InChIKeyWVBYAIMFECXFKX-LBAQZLPGSA-N
XLogP3.66
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate with MolForge

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Related Compounds

methyl (2S)-2-[[4-oxo-4-(2-phenylphenyl)butyl]amino]-4-sulfanylbutanoate
CID 87372952
2-[[(2S)-1-(2-phenylbenzoyl)-2H-quinolin-2-yl]amino]-4-sulfanylbutanoic acid
CID 87372163
methyl (2S)-2-[[1-(2-phenylbenzoyl)-3,4-dihydroquinolin-2-ylidene]amino]-3-sulfanylpropanoate
CID 123923238
[4-(1-hydroxyethyl)piperidin-1-yl]-(2-phenylphenyl)methanone
CID 111429801
(2S)-2-[[1-(2-phenylbenzoyl)-2H-pyridin-6-yl]amino]-3-sulfanylpropanoic acid
CID 87371381
2-[(2-phenylbenzoyl)amino]-3-sulfanylpropanoic acid
CID 87373520
ethyl (3R)-1-(2-phenylbenzoyl)piperidine-3-carboxylate
CID 39950024
methyl (2R)-2-(benzylamino)-3-sulfanylpropanoate
CID 21155893
(3-methylpiperidin-1-yl)-(2-phenylphenyl)methanone
CID 145074251
[3-(3-methoxyphenoxy)azetidin-1-yl]-(2-phenylphenyl)methanone
CID 70775085
methyl 3-(2-phenylphenyl)but-3-enoate
CID 162401170
benzoic acid;ethane;bis(2-phenylbenzoic acid)
CID 158851382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate?
The IUPAC name of methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate (CID 87372828) is methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate.
What is the SMILES notation for methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate?
The canonical SMILES for methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate is COC(=O)C(CCS)N[C@@H]1C=CC=CN1C(=O)c1ccccc1-c1ccccc1.
What is the InChIKey of methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate?
The InChIKey is WVBYAIMFECXFKX-LBAQZLPGSA-N. The full InChI is InChI=1S/C23H24N2O3S/c1-28-23(27)20(14-16-29)24-21-13-7-8-15-25(21)22(26)19-12-6-5-11-18(19)17-9-3-2-4-10-17/h2-13,15,20-21,24,29H,14,16H2,1H3/t20?,21-/m0/s1.
What are the key properties of methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate?
methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate has a molecular weight of 408.52 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(2S)-1-(2-phenylbenzoyl)-2H-pyridin-2-yl]amino]-4-sulfanylbutanoate is sourced from PubChem (CID 87372828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).