(2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

C32H36N2O6S — CID 3013746

IUPAC(2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC2CC2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C32H36N2O6S/c1-22-13-17-24(18-14-22)41(38,39)34(20-23-15-16-23)30(31(35)36)12-6-7-19-33-32(37)40-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,8-11,13-14,17-18,23,29-30H,6-7,12,15-16,19-21H2,1H3,(H,33,37)(H,35,36)/t30-/m0/s1
InChIKeyBZXPRPQYBKHJGU-PMERELPUSA-N
MW576.72 g/mol
LogP5.56
Rot. Bonds13

About (2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid

(2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 3013746) has the molecular formula C32H36N2O6S and a molecular weight of 576.72 g/mol. Its IUPAC name is (2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID3013746
Molecular FormulaC32H36N2O6S
Molecular Weight576.72 g/mol
Exact Mass576.23
IUPAC Name(2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCc1ccc(S(=O)(=O)N(CC2CC2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1
InChIInChI=1S/C32H36N2O6S/c1-22-13-17-24(18-14-22)41(38,39)34(20-23-15-16-23)30(31(35)36)12-6-7-19-33-32(37)40-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,8-11,13-14,17-18,23,29-30H,6-7,12,15-16,19-21H2,1H3,(H,33,37)(H,35,36)/t30-/m0/s1
InChIKeyBZXPRPQYBKHJGU-PMERELPUSA-N
XLogP5.56
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.72
LogP ≤ 55.56
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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Related Compounds

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 3013742
(2R)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 6480225
Fmoc-Arg(Tos)-OH
CID 3010412
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(p-tolylsulfonylamino)hexanoic acid
CID 3013737
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-(p-tolylsulfonylamino)pentanoic acid
CID 3013738
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-(p-tolylsulfonylamino)hexanoic acid
CID 3013740
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[isobutyl(p-tolylsulfonyl)amino]hexanoic acid
CID 3013741
(2S)-2-[benzyl(p-tolylsulfonyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013743
(2S)-2-[2-ethylbutyl(p-tolylsulfonyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013744
(2S)-2-[benzenesulfonyl(isobutyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013748
(2S)-2-[(4-tert-butylphenyl)sulfonyl-isobutyl-amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013750
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[isobutyl(1-naphthylsulfonyl)amino]hexanoic acid
CID 3013751

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 3013746) is (2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is Cc1ccc(S(=O)(=O)N(CC2CC2)[C@@H](CCCCNC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is BZXPRPQYBKHJGU-PMERELPUSA-N. The full InChI is InChI=1S/C32H36N2O6S/c1-22-13-17-24(18-14-22)41(38,39)34(20-23-15-16-23)30(31(35)36)12-6-7-19-33-32(37)40-21-29-27-10-4-2-8-25(27)26-9-3-5-11-28(26)29/h2-5,8-11,13-14,17-18,23,29-30H,6-7,12,15-16,19-21H2,1H3,(H,33,37)(H,35,36)/t30-/m0/s1.
What are the key properties of (2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 576.72 g/mol, XLogP of 5.56, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 3013746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).