(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid

C35H40N2O5 — CID 122418787

IUPAC(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid
SMILESC=CCCCCCC[C@@](C)(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C35H40N2O5/c1-3-4-5-6-7-15-22-35(2,33(39)40)37-32(38)31(23-25-16-9-8-10-17-25)36-34(41)42-24-30-28-20-13-11-18-26(28)27-19-12-14-21-29(27)30/h3,8-14,16-21,30-31H,1,4-7,15,22-24H2,2H3,(H,36,41)(H,37,38)(H,39,40)/t31-,35+/m0/s1
InChIKeyZABUWZJFTVBPJN-MFACQUFMSA-N
MW568.71 g/mol
LogP6.62
Rot. Bonds15

About (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid

(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid (PubChem CID 122418787) has the molecular formula C35H40N2O5 and a molecular weight of 568.71 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid
PubChem CID122418787
Molecular FormulaC35H40N2O5
Molecular Weight568.71 g/mol
Exact Mass568.29
IUPAC Name(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid
SMILESC=CCCCCCC[C@@](C)(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O
InChIInChI=1S/C35H40N2O5/c1-3-4-5-6-7-15-22-35(2,33(39)40)37-32(38)31(23-25-16-9-8-10-17-25)36-34(41)42-24-30-28-20-13-11-18-26(28)27-19-12-14-21-29(27)30/h3,8-14,16-21,30-31H,1,4-7,15,22-24H2,2H3,(H,36,41)(H,37,38)(H,39,40)/t31-,35+/m0/s1
InChIKeyZABUWZJFTVBPJN-MFACQUFMSA-N
XLogP6.62
TPSA104.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.71
LogP ≤ 56.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylnon-8-enoic acid
CID 118797122
2-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhept-6-enoic acid
CID 53395080
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
CID 131733680
2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-2-methylpropanoic acid
CID 171366002
2-(9H-fluoren-9-ylmethoxymethylamino)-2-methyldec-9-enoic acid
CID 123135970
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S)-2-[[(2R)-5-(1-aminoethenylamino)-2-[2-(9H-fluoren-9-ylmethoxy)-2-oxoethyl]pentanoyl]amino]-2-methylhept-6-enoic acid
CID 161001822
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-7-imino-2-methylheptanoic acid
CID 118422935
ethane;9H-fluoren-9-ylmethyl N-(3-oxo-1-phenylbutan-2-yl)carbamate
CID 172641438
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid (CID 122418787) is (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid is C=CCCCCCC[C@@](C)(NC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid?
The InChIKey is ZABUWZJFTVBPJN-MFACQUFMSA-N. The full InChI is InChI=1S/C35H40N2O5/c1-3-4-5-6-7-15-22-35(2,33(39)40)37-32(38)31(23-25-16-9-8-10-17-25)36-34(41)42-24-30-28-20-13-11-18-26(28)27-19-12-14-21-29(27)30/h3,8-14,16-21,30-31H,1,4-7,15,22-24H2,2H3,(H,36,41)(H,37,38)(H,39,40)/t31-,35+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid?
(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid has a molecular weight of 568.71 g/mol, XLogP of 6.62, 15 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-2-methyldec-9-enoic acid is sourced from PubChem (CID 122418787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).