6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid

C30H31ClN2O6 — CID 138114651

IUPAC6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CCCCNC(=O)OCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C30H31ClN2O6/c1-33(30(37)39-19-25-23-13-5-3-11-21(23)22-12-4-6-14-24(22)25)27(28(34)35)16-8-9-17-32-29(36)38-18-20-10-2-7-15-26(20)31/h2-7,10-15,25,27H,8-9,16-19H2,1H3,(H,32,36)(H,34,35)
InChIKeyKZLOHAGCRFXQDW-UHFFFAOYSA-N
MW551.04 g/mol
LogP6.07
Rot. Bonds11

About 6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid

6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid (PubChem CID 138114651) has the molecular formula C30H31ClN2O6 and a molecular weight of 551.04 g/mol. Its IUPAC name is 6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
PubChem CID138114651
Molecular FormulaC30H31ClN2O6
Molecular Weight551.04 g/mol
Exact Mass550.19
IUPAC Name6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
SMILESCN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CCCCNC(=O)OCc1ccccc1Cl)C(=O)O
InChIInChI=1S/C30H31ClN2O6/c1-33(30(37)39-19-25-23-13-5-3-11-21(23)22-12-4-6-14-24(22)25)27(28(34)35)16-8-9-17-32-29(36)38-18-20-10-2-7-15-26(20)31/h2-7,10-15,25,27H,8-9,16-19H2,1H3,(H,32,36)(H,34,35)
InChIKeyKZLOHAGCRFXQDW-UHFFFAOYSA-N
XLogP6.07
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.04
LogP ≤ 56.07
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

6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 138113808
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]heptanoic acid
CID 95565913
(2S)-6-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 102331202
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-(2H-tetrazol-5-ylamino)hexanoic acid
CID 169025051
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 3013749
(2S)-4-amino-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-oxobutanoic acid
CID 122173727
2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-4-methylsulfanylbutanoic acid
CID 57363978
(2S)-5-azido-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]pentanoic acid
CID 172994734
(2S)-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-6-[[methyl-[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxy-6-tri(propan-2-yl)silyloxyhexyl]carbamoyl]amino]hexanoic acid
CID 169025210
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-15-(9H-fluoren-9-ylmethoxycarbonylamino)pentadecanoate
CID 10963587
methyl (2S)-2-amino-6-[(2-chlorophenyl)methoxycarbonylamino]hexanoate;hydrochloride
CID 46243155

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid?
The IUPAC name of 6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid (CID 138114651) is 6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid.
What is the SMILES notation for 6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid?
The canonical SMILES for 6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid is CN(C(=O)OCC1c2ccccc2-c2ccccc21)C(CCCCNC(=O)OCc1ccccc1Cl)C(=O)O.
What is the InChIKey of 6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid?
The InChIKey is KZLOHAGCRFXQDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClN2O6/c1-33(30(37)39-19-25-23-13-5-3-11-21(23)22-12-4-6-14-24(22)25)27(28(34)35)16-8-9-17-32-29(36)38-18-20-10-2-7-15-26(20)31/h2-7,10-15,25,27H,8-9,16-19H2,1H3,(H,32,36)(H,34,35).
What are the key properties of 6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid?
6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid has a molecular weight of 551.04 g/mol, XLogP of 6.07, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid is sourced from PubChem (CID 138114651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).