(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid

C35H38N2O6S — CID 3013751

IUPAC(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C35H38N2O6S/c1-24(2)22-37(44(41,42)33-20-11-13-25-12-3-4-14-26(25)33)32(34(38)39)19-9-10-21-36-35(40)43-23-31-29-17-7-5-15-27(29)28-16-6-8-18-30(28)31/h3-8,11-18,20,24,31-32H,9-10,19,21-23H2,1-2H3,(H,36,40)(H,38,39)/t32-/m0/s1
InChIKeySNBUCNNUZSAWLL-YTTGMZPUSA-N
MW614.76 g/mol
LogP6.65
Rot. Bonds13

About (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid

(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid (PubChem CID 3013751) has the molecular formula C35H38N2O6S and a molecular weight of 614.76 g/mol. Its IUPAC name is (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid
PubChem CID3013751
Molecular FormulaC35H38N2O6S
Molecular Weight614.76 g/mol
Exact Mass614.25
IUPAC Name(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid
SMILESCC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1cccc2ccccc12
InChIInChI=1S/C35H38N2O6S/c1-24(2)22-37(44(41,42)33-20-11-13-25-12-3-4-14-26(25)33)32(34(38)39)19-9-10-21-36-35(40)43-23-31-29-17-7-5-15-27(29)28-16-6-8-18-30(28)31/h3-8,11-18,20,24,31-32H,9-10,19,21-23H2,1-2H3,(H,36,40)(H,38,39)/t32-/m0/s1
InChIKeySNBUCNNUZSAWLL-YTTGMZPUSA-N
XLogP6.65
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 56.65
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)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid?
The IUPAC name of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid (CID 3013751) is (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid.
What is the SMILES notation for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid?
The canonical SMILES for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid is CC(C)CN([C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O)S(=O)(=O)c1cccc2ccccc12.
What is the InChIKey of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid?
The InChIKey is SNBUCNNUZSAWLL-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H38N2O6S/c1-24(2)22-37(44(41,42)33-20-11-13-25-12-3-4-14-26(25)33)32(34(38)39)19-9-10-21-36-35(40)43-23-31-29-17-7-5-15-27(29)28-16-6-8-18-30(28)31/h3-8,11-18,20,24,31-32H,9-10,19,21-23H2,1-2H3,(H,36,40)(H,38,39)/t32-/m0/s1.
What are the key properties of (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid?
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid has a molecular weight of 614.76 g/mol, XLogP of 6.65, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[2-methylpropyl(naphthalen-1-ylsulfonyl)amino]hexanoic acid is sourced from PubChem (CID 3013751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).