(2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C33H37NO5 — CID 71733828

IUPAC(2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCC2CCCCC2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H37NO5/c35-32(36)31(21-24-16-18-25(19-17-24)38-20-8-11-23-9-2-1-3-10-23)34-33(37)39-22-30-28-14-6-4-12-26(28)27-13-5-7-15-29(27)30/h4-7,12-19,23,30-31H,1-3,8-11,20-22H2,(H,34,37)(H,35,36)/t31-/m0/s1
InChIKeyKAFVRAFAVOVPJE-HKBQPEDESA-N
MW527.66 g/mol
LogP6.96
Rot. Bonds11

About (2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 71733828) has the molecular formula C33H37NO5 and a molecular weight of 527.66 g/mol. Its IUPAC name is (2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID71733828
Molecular FormulaC33H37NO5
Molecular Weight527.66 g/mol
Exact Mass527.27
IUPAC Name(2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCCCC2CCCCC2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C33H37NO5/c35-32(36)31(21-24-16-18-25(19-17-24)38-20-8-11-23-9-2-1-3-10-23)34-33(37)39-22-30-28-14-6-4-12-26(28)27-13-5-7-15-29(27)30/h4-7,12-19,23,30-31H,1-3,8-11,20-22H2,(H,34,37)(H,35,36)/t31-/m0/s1
InChIKeyKAFVRAFAVOVPJE-HKBQPEDESA-N
XLogP6.96
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.66
LogP ≤ 56.96
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)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride
CID 169283291
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870
(2S)-3-(4-acetyloxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71427525
(2S)-3-[4-[(2,2-dimethyl-1,3-dithian-5-yl)methoxy]phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 102027248
(2R)-3-(4-tert-butylphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 7010381
CID 175564084
CID 175564084
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
[4-[2-carboxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)ethyl]phenyl] sulfate
CID 171158588
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170882474
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid
CID 71733920
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluorosulfonyloxyphenyl)propanoic acid
CID 118566779
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[6-[4-(1,2,2-triphenylethenyl)phenoxy]hexanoylamino]phenyl]propanoic acid
CID 132519411

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 71733828) is (2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is O=C(N[C@@H](Cc1ccc(OCCCC2CCCCC2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is KAFVRAFAVOVPJE-HKBQPEDESA-N. The full InChI is InChI=1S/C33H37NO5/c35-32(36)31(21-24-16-18-25(19-17-24)38-20-8-11-23-9-2-1-3-10-23)34-33(37)39-22-30-28-14-6-4-12-26(28)27-13-5-7-15-29(27)30/h4-7,12-19,23,30-31H,1-3,8-11,20-22H2,(H,34,37)(H,35,36)/t31-/m0/s1.
What are the key properties of (2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 527.66 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 71733828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).