(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

C25H34N2O6S — CID 513409

IUPAC(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H34N2O6S/c1-19(2)17-27(34(31,32)22-14-12-20(3)13-15-22)23(24(28)29)11-7-8-16-26-25(30)33-18-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,26,30)(H,28,29)/t23-/m0/s1
InChIKeyNMMVSWFBRHRYSZ-QHCPKHFHSA-N
MW490.62 g/mol
LogP4.19
Rot. Bonds13

About (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid

(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (PubChem CID 513409) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
PubChem CID513409
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C25H34N2O6S/c1-19(2)17-27(34(31,32)22-14-12-20(3)13-15-22)23(24(28)29)11-7-8-16-26-25(30)33-18-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,26,30)(H,28,29)/t23-/m0/s1
InChIKeyNMMVSWFBRHRYSZ-QHCPKHFHSA-N
XLogP4.19
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid (CID 513409) is (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is Cc1ccc(S(=O)(=O)N(CC(C)C)[C@@H](CCCCNC(=O)OCc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
The InChIKey is NMMVSWFBRHRYSZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-19(2)17-27(34(31,32)22-14-12-20(3)13-15-22)23(24(28)29)11-7-8-16-26-25(30)33-18-21-9-5-4-6-10-21/h4-6,9-10,12-15,19,23H,7-8,11,16-18H2,1-3H3,(H,26,30)(H,28,29)/t23-/m0/s1.
What are the key properties of (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid has a molecular weight of 490.62 g/mol, XLogP of 4.19, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]-6-(phenylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 513409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).