methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate

C28H29BrN2O6S — CID 23385665

IUPACmethyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)N(C(=O)OCC1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H29BrN2O6S/c1-36-27(32)26(12-6-7-17-30)31(38(34,35)20-15-13-19(29)14-16-20)28(33)37-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-11,13-16,25-26H,6-7,12,17-18,30H2,1H3/t26-/m0/s1
InChIKeyWRRLNISEBAQCMH-SANMLTNESA-N
MW601.52 g/mol
LogP5.06
Rot. Bonds10

About methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate

methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate (PubChem CID 23385665) has the molecular formula C28H29BrN2O6S and a molecular weight of 601.52 g/mol. Its IUPAC name is methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate
PubChem CID23385665
Molecular FormulaC28H29BrN2O6S
Molecular Weight601.52 g/mol
Exact Mass600.09
IUPAC Namemethyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate
SMILESCOC(=O)[C@H](CCCCN)N(C(=O)OCC1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C28H29BrN2O6S/c1-36-27(32)26(12-6-7-17-30)31(38(34,35)20-15-13-19(29)14-16-20)28(33)37-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-11,13-16,25-26H,6-7,12,17-18,30H2,1H3/t26-/m0/s1
InChIKeyWRRLNISEBAQCMH-SANMLTNESA-N
XLogP5.06
TPSA116.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.52
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
prop-2-enyl (2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoate
CID 169025068
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 156821846
(2S,3R)-2-[[(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 101173540
2-[9H-fluoren-9-ylmethoxycarbonyl-(4-methylphenyl)sulfonylamino]-3-(1H-imidazol-5-yl)propanoic acid
CID 175302449
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate
CID 10963587
methyl (2S)-2-[ethyl(9H-fluoren-9-ylmethoxycarbonyl)amino]-4-methylpentanoate
CID 46930137
sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680333
10-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)decanoic acid
CID 141018797
(2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid
CID 97114140
6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid
CID 138114577
2-[cyclopropylmethyl-(4-methylphenyl)sulfonylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 23385770

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate?
The IUPAC name of methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate (CID 23385665) is methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate.
What is the SMILES notation for methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate?
The canonical SMILES for methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate is COC(=O)[C@H](CCCCN)N(C(=O)OCC1c2ccccc2-c2ccccc21)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate?
The InChIKey is WRRLNISEBAQCMH-SANMLTNESA-N. The full InChI is InChI=1S/C28H29BrN2O6S/c1-36-27(32)26(12-6-7-17-30)31(38(34,35)20-15-13-19(29)14-16-20)28(33)37-18-25-23-10-4-2-8-21(23)22-9-3-5-11-24(22)25/h2-5,8-11,13-16,25-26H,6-7,12,17-18,30H2,1H3/t26-/m0/s1.
What are the key properties of methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate?
methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate has a molecular weight of 601.52 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate is sourced from PubChem (CID 23385665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).