[(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium

C31H37N2O6S+ — CID 23385739

IUPAC[(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium
SMILESCC(C)C[N+](C(=O)OCC1c2ccccc2-c2ccccc21)([C@@H](CCCCN)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36N2O6S/c1-22(2)20-33(29(30(34)35)18-10-11-19-32,40(37,38)23-12-4-3-5-13-23)31(36)39-21-28-26-16-8-6-14-24(26)25-15-7-9-17-27(25)28/h3-9,12-17,22,28-29H,10-11,18-21,32H2,1-2H3/p+1/t29-,33?/m0/s1
InChIKeyTTYJPUDMAUMFHW-WXTKOERCSA-O
MW565.71 g/mol
LogP5.38
Rot. Bonds12

About [(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium

[(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium (PubChem CID 23385739) has the molecular formula C31H37N2O6S+ and a molecular weight of 565.71 g/mol. Its IUPAC name is [(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium.

Molecular Properties

Compound Name[(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium
PubChem CID23385739
Molecular FormulaC31H37N2O6S+
Molecular Weight565.71 g/mol
Exact Mass565.24
IUPAC Name[(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium
SMILESCC(C)C[N+](C(=O)OCC1c2ccccc2-c2ccccc21)([C@@H](CCCCN)C(=O)O)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36N2O6S/c1-22(2)20-33(29(30(34)35)18-10-11-19-32,40(37,38)23-12-4-3-5-13-23)31(36)39-21-28-26-16-8-6-14-24(26)25-15-7-9-17-27(25)28/h3-9,12-17,22,28-29H,10-11,18-21,32H2,1-2H3/p+1/t29-,33?/m0/s1
InChIKeyTTYJPUDMAUMFHW-WXTKOERCSA-O
XLogP5.38
TPSA123.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.71
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze [(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium with MolForge

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Related Compounds

[(1S)-5-amino-1-carboxypentyl]-(cyclopropylmethyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(4-methylphenyl)sulfonylazanium
CID 23385673
10-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)decanoic acid
CID 141018797
(2S)-12-amino-2-(9H-fluoren-9-ylmethoxycarbonyl)dodecanoic acid
CID 97114140
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
9H-fluoren-9-ylmethyl 7-methyloctanoate
CID 167509149
6-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid;4-methylbenzenesulfonic acid
CID 138114577
(2S)-6-amino-2-[deuterio(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoic acid
CID 175950732
9H-fluoren-9-ylmethyl N-[(2R)-6-amino-1-oxohexan-2-yl]carbamate
CID 124582995
2-(9H-fluoren-9-ylmethoxycarbonyl)heptanoic acid
CID 163288654
methyl (2S)-6-amino-2-[(4-bromophenyl)sulfonyl-(9H-fluoren-9-ylmethoxycarbonyl)amino]hexanoate
CID 23385665
9H-fluoren-9-ylmethyl carbonofluoridate
CID 10131014
(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)propanoic acid;hydrate
CID 45157536

Frequently Asked Questions

What is the IUPAC name of [(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium?
The IUPAC name of [(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium (CID 23385739) is [(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium.
What is the SMILES notation for [(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium?
The canonical SMILES for [(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium is CC(C)C[N+](C(=O)OCC1c2ccccc2-c2ccccc21)([C@@H](CCCCN)C(=O)O)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium?
The InChIKey is TTYJPUDMAUMFHW-WXTKOERCSA-O. The full InChI is InChI=1S/C31H36N2O6S/c1-22(2)20-33(29(30(34)35)18-10-11-19-32,40(37,38)23-12-4-3-5-13-23)31(36)39-21-28-26-16-8-6-14-24(26)25-15-7-9-17-27(25)28/h3-9,12-17,22,28-29H,10-11,18-21,32H2,1-2H3/p+1/t29-,33?/m0/s1.
What are the key properties of [(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium?
[(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium has a molecular weight of 565.71 g/mol, XLogP of 5.38, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-5-amino-1-carboxypentyl]-(benzenesulfonyl)-(9H-fluoren-9-ylmethoxycarbonyl)-(2-methylpropyl)azanium is sourced from PubChem (CID 23385739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).