(3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid

C25H26N2O5S — CID 150238640

IUPAC(3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid
SMILESC#CCN(c1ccc(NS(=O)(=O)c2ccc(OC)c(C)c2)c2ccccc12)[C@@H](C)CC(=O)O
InChIInChI=1S/C25H26N2O5S/c1-5-14-27(18(3)16-25(28)29)23-12-11-22(20-8-6-7-9-21(20)23)26-33(30,31)19-10-13-24(32-4)17(2)15-19/h1,6-13,15,18,26H,14,16H2,2-4H3,(H,28,29)/t18-/m0/s1
InChIKeyFXAVCLRDGPCDOH-SFHVURJKSA-N
MW466.56 g/mol
LogP4.26
Rot. Bonds9

About (3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid

(3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid (PubChem CID 150238640) has the molecular formula C25H26N2O5S and a molecular weight of 466.56 g/mol. Its IUPAC name is (3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid
PubChem CID150238640
Molecular FormulaC25H26N2O5S
Molecular Weight466.56 g/mol
Exact Mass466.16
IUPAC Name(3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid
SMILESC#CCN(c1ccc(NS(=O)(=O)c2ccc(OC)c(C)c2)c2ccccc12)[C@@H](C)CC(=O)O
InChIInChI=1S/C25H26N2O5S/c1-5-14-27(18(3)16-25(28)29)23-12-11-22(20-8-6-7-9-21(20)23)26-33(30,31)19-10-13-24(32-4)17(2)15-19/h1,6-13,15,18,26H,14,16H2,2-4H3,(H,28,29)/t18-/m0/s1
InChIKeyFXAVCLRDGPCDOH-SFHVURJKSA-N
XLogP4.26
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.56
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S)-3-[[7-[[(3S)-3-[[4-[(3-fluoro-4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoyl]oxymethyl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 170241884
(3S)-3-[(4-chlorophenyl)methyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoic acid
CID 151455442
lithium;(3S)-3-[[4-[carboxymethyl-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2,4,6-trimethylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;hydroxide
CID 167637845
dipotassium;hydride;methyl 2-bromoacetate;methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;methyl (3S)-3-[[4-[(4-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate;oxido formate
CID 167559094
2-[(4-methoxy-3-methylphenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 40607885
1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene
CID 175024240
methyl (3S)-3-[[4-[[3-chloro-4-(2-methoxyethoxy)phenyl]sulfonyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 170241949
N-[2-[(4-methoxy-3-methylphenyl)sulfonylamino]phenyl]-N-methylacetamide
CID 113093827
methyl (3S)-3-[[4-[(N-hydroxy-2,3,5,6-tetramethylanilino)sulfanyl-(2-methoxy-2-oxoethyl)amino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 166999243
N-(2-fluorophenyl)-4-methoxy-3-methylbenzenesulfonamide
CID 40727137
2-[(4-methoxyphenyl)sulfonyl-[4-[(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]acetic acid
CID 77461035
2-[[(4-methoxy-3-methylphenyl)sulfonylamino]methyl]butanoic acid
CID 65222500

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid?
The IUPAC name of (3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid (CID 150238640) is (3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid.
What is the SMILES notation for (3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid?
The canonical SMILES for (3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid is C#CCN(c1ccc(NS(=O)(=O)c2ccc(OC)c(C)c2)c2ccccc12)[C@@H](C)CC(=O)O.
What is the InChIKey of (3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid?
The InChIKey is FXAVCLRDGPCDOH-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26N2O5S/c1-5-14-27(18(3)16-25(28)29)23-12-11-22(20-8-6-7-9-21(20)23)26-33(30,31)19-10-13-24(32-4)17(2)15-19/h1,6-13,15,18,26H,14,16H2,2-4H3,(H,28,29)/t18-/m0/s1.
What are the key properties of (3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid?
(3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid has a molecular weight of 466.56 g/mol, XLogP of 4.26, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4-[(4-methoxy-3-methylphenyl)sulfonylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoic acid is sourced from PubChem (CID 150238640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).