1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene

C27H29N2O4S- — CID 175024240

IUPAC1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene
SMILESC#CCN(c1ccc(N(c2c(C)c(C)cc(C)c2C)S(=O)[O-])c2ccccc12)[C@@H](C)CC(=O)O
InChIInChI=1S/C27H30N2O4S/c1-7-14-28(19(4)16-26(30)31)24-12-13-25(23-11-9-8-10-22(23)24)29(34(32)33)27-20(5)17(2)15-18(3)21(27)6/h1,8-13,15,19H,14,16H2,2-6H3,(H,30,31)(H,32,33)/p-1/t19-/m0/s1
InChIKeyGMXLYYAUQHRLAS-IBGZPJMESA-M
MW477.61 g/mol
LogP5.31
Rot. Bonds8

About 1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene

1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene (PubChem CID 175024240) has the molecular formula C27H29N2O4S- and a molecular weight of 477.61 g/mol. Its IUPAC name is 1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene.

Molecular Properties

Compound Name1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene
PubChem CID175024240
Molecular FormulaC27H29N2O4S-
Molecular Weight477.61 g/mol
Exact Mass477.19
IUPAC Name1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene
SMILESC#CCN(c1ccc(N(c2c(C)c(C)cc(C)c2C)S(=O)[O-])c2ccccc12)[C@@H](C)CC(=O)O
InChIInChI=1S/C27H30N2O4S/c1-7-14-28(19(4)16-26(30)31)24-12-13-25(23-11-9-8-10-22(23)24)29(34(32)33)27-20(5)17(2)15-18(3)21(27)6/h1,8-13,15,19H,14,16H2,2-6H3,(H,30,31)(H,32,33)/p-1/t19-/m0/s1
InChIKeyGMXLYYAUQHRLAS-IBGZPJMESA-M
XLogP5.31
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
1-[[(2S)-1-carboxypropan-2-yl]-[(2-chlorophenyl)methyl]amino]-4-(4-methoxy-N-sulfinatoanilino)naphthalene
CID 175022536
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
methyl (3S)-3-[[4-[(2-methoxy-2-oxoethyl)-(2-methylphenyl)sulfanylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 166999075
methyl (3S)-3-[[4-[(4-chlorophenyl)sulfinylamino]naphthalen-1-yl]-prop-2-ynylamino]butanoate
CID 170241514
3-(N-methylanilino)butanoic acid
CID 72755664
1-[2-[2-(4-carboxyphenyl)ethynyl]-N-sulfinatoanilino]-4-methoxynaphthalene
CID 154940983
1-[2-(hydroxymethyl)-N-sulfinatoanilino]-2-methylbenzene
CID 91237138
3-[(4-cyanoquinolin-2-yl)-ethylamino]butanoic acid
CID 63886385
3-[methyl-(2-methyl-1H-indol-3-yl)amino]butanoic acid
CID 117042118
[(2R)-2-[prop-2-ynyl(sulfino)amino]propyl]benzene
CID 175784116
3-(2,6-dimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320215

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene?
The IUPAC name of 1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene (CID 175024240) is 1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene.
What is the SMILES notation for 1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene?
The canonical SMILES for 1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene is C#CCN(c1ccc(N(c2c(C)c(C)cc(C)c2C)S(=O)[O-])c2ccccc12)[C@@H](C)CC(=O)O.
What is the InChIKey of 1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene?
The InChIKey is GMXLYYAUQHRLAS-IBGZPJMESA-M. The full InChI is InChI=1S/C27H30N2O4S/c1-7-14-28(19(4)16-26(30)31)24-12-13-25(23-11-9-8-10-22(23)24)29(34(32)33)27-20(5)17(2)15-18(3)21(27)6/h1,8-13,15,19H,14,16H2,2-6H3,(H,30,31)(H,32,33)/p-1/t19-/m0/s1.
What are the key properties of 1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene?
1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene has a molecular weight of 477.61 g/mol, XLogP of 5.31, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-carboxypropan-2-yl]-prop-2-ynylamino]-4-(2,3,5,6-tetramethyl-N-sulfinatoanilino)naphthalene is sourced from PubChem (CID 175024240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).