methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

C32H41N3O4 — CID 72707919

IUPACmethyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCn1cncc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC
InChIInChI=1S/C32H41N3O4/c1-3-4-5-6-7-8-9-14-19-35-23-33-21-24(35)20-30(31(36)38-2)34-32(37)39-22-29-27-17-12-10-15-25(27)26-16-11-13-18-28(26)29/h10-13,15-18,21,23,29-30H,3-9,14,19-20,22H2,1-2H3,(H,34,37)/t30-/m0/s1
InChIKeyOITNSCGPTQMURD-PMERELPUSA-N
MW531.70 g/mol
LogP6.65
Rot. Bonds15

About methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate

methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (PubChem CID 72707919) has the molecular formula C32H41N3O4 and a molecular weight of 531.70 g/mol. Its IUPAC name is methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
PubChem CID72707919
Molecular FormulaC32H41N3O4
Molecular Weight531.70 g/mol
Exact Mass531.31
IUPAC Namemethyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
SMILESCCCCCCCCCCn1cncc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC
InChIInChI=1S/C32H41N3O4/c1-3-4-5-6-7-8-9-14-19-35-23-33-21-24(35)20-30(31(36)38-2)34-32(37)39-22-29-27-17-12-10-15-25(27)26-16-11-13-18-28(26)29/h10-13,15-18,21,23,29-30H,3-9,14,19-20,22H2,1-2H3,(H,34,37)/t30-/m0/s1
InChIKeyOITNSCGPTQMURD-PMERELPUSA-N
XLogP6.65
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.70
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-propylimidazol-4-yl)propanoic acid
CID 103696729
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)dodecanoic acid
CID 118098305
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-fluoropropanoate
CID 134850345
octadecyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoate
CID 11342467
3-(3-ethyl-1-methylpyrazol-5-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103695853
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 2756111
5-[bis(tetradecoxycarbonyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxopentanoic acid
CID 154729016
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-octoxycarbonylimidazol-4-yl)propanoic acid
CID 155291755
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-fluoro-3-pyridinyl)propanoate
CID 118347527
9H-fluoren-9-ylmethyl N-heptan-2-ylcarbamate
CID 118461270
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate (CID 72707919) is methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is CCCCCCCCCCn1cncc1C[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC.
What is the InChIKey of methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
The InChIKey is OITNSCGPTQMURD-PMERELPUSA-N. The full InChI is InChI=1S/C32H41N3O4/c1-3-4-5-6-7-8-9-14-19-35-23-33-21-24(35)20-30(31(36)38-2)34-32(37)39-22-29-27-17-12-10-15-25(27)26-16-11-13-18-28(26)29/h10-13,15-18,21,23,29-30H,3-9,14,19-20,22H2,1-2H3,(H,34,37)/t30-/m0/s1.
What are the key properties of methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate?
methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate has a molecular weight of 531.70 g/mol, XLogP of 6.65, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(3-decylimidazol-4-yl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 72707919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).