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

C32H36N2O5 — CID 3013749

IUPAC(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)CN(C(=O)c1ccccc1)[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C32H36N2O5/c1-22(2)20-34(30(35)23-12-4-3-5-13-23)29(31(36)37)18-10-11-19-33-32(38)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,10-11,18-21H2,1-2H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKeySNDWZSJWKANRDD-LJAQVGFWSA-N
MW528.65 g/mol
LogP5.95
Rot. Bonds12

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

(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (PubChem CID 3013749) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
PubChem CID3013749
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
SMILESCC(C)CN(C(=O)c1ccccc1)[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C32H36N2O5/c1-22(2)20-34(30(35)23-12-4-3-5-13-23)29(31(36)37)18-10-11-19-33-32(38)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,10-11,18-21H2,1-2H3,(H,33,38)(H,36,37)/t29-/m0/s1
InChIKeySNDWZSJWKANRDD-LJAQVGFWSA-N
XLogP5.95
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.65
LogP ≤ 55.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-methylhexanoic acid
CID 90132724
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-fluorophenyl)sulfonyl-(2-methylpropyl)amino]hexanoic acid
CID 3013752
6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]hexanoic acid
CID 138113808
5-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[3-(9H-fluoren-9-ylmethoxycarbonylamino)propyl]pentanoic acid
CID 156889446
sodium (2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-[(4-methylphenyl)sulfonyl-(2-methylpropyl)amino]hexanoate
CID 23680333
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 71250242
(2S)-2-amino-5-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoic acid
CID 7019764
6-[(2-chlorophenyl)methoxycarbonylamino]-2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]hexanoic acid
CID 138114651
(2R)-2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoic acid
CID 97047006
methyl 2-amino-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate;hydrochloride
CID 74765035
9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The IUPAC name of (2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid (CID 3013749) is (2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The canonical SMILES for (2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is CC(C)CN(C(=O)c1ccccc1)[C@@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
The InChIKey is SNDWZSJWKANRDD-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-22(2)20-34(30(35)23-12-4-3-5-13-23)29(31(36)37)18-10-11-19-33-32(38)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,10-11,18-21H2,1-2H3,(H,33,38)(H,36,37)/t29-/m0/s1.
What are the key properties of (2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid?
(2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid has a molecular weight of 528.65 g/mol, XLogP of 5.95, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzoyl(2-methylpropyl)amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid is sourced from PubChem (CID 3013749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).