(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid

C37H36N2O7 — CID 71733920

IUPAC(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCC2CCCN2C(=O)OCc2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H36N2O7/c40-35(41)34(38-36(42)45-24-33-31-14-6-4-12-29(31)30-13-5-7-15-32(30)33)21-25-16-18-28(19-17-25)44-23-27-11-8-20-39(27)37(43)46-22-26-9-2-1-3-10-26/h1-7,9-10,12-19,27,33-34H,8,11,20-24H2,(H,38,42)(H,40,41)/t27?,34-/m0/s1
InChIKeyDHRQSSUMQZQEDH-YVFWDZQLSA-N
MW620.70 g/mol
LogP6.40
Rot. Bonds11

About (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid

(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid (PubChem CID 71733920) has the molecular formula C37H36N2O7 and a molecular weight of 620.70 g/mol. Its IUPAC name is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid
PubChem CID71733920
Molecular FormulaC37H36N2O7
Molecular Weight620.70 g/mol
Exact Mass620.25
IUPAC Name(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid
SMILESO=C(N[C@@H](Cc1ccc(OCC2CCCN2C(=O)OCc2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C37H36N2O7/c40-35(41)34(38-36(42)45-24-33-31-14-6-4-12-29(31)30-13-5-7-15-32(30)33)21-25-16-18-28(19-17-25)44-23-27-11-8-20-39(27)37(43)46-22-26-9-2-1-3-10-26/h1-7,9-10,12-19,27,33-34H,8,11,20-24H2,(H,38,42)(H,40,41)/t27?,34-/m0/s1
InChIKeyDHRQSSUMQZQEDH-YVFWDZQLSA-N
XLogP6.40
TPSA114.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.70
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(1-phenylmethoxycarbonylpiperidin-2-yl)propanoic acid
CID 170883267
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(4-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170881870
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]propanoic acid;hydrochloride
CID 169283291
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylsulfanylbutanoic acid;(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoic acid;(2R)-1-(9H-fluoren-9-ylmethoxycarbonyl)piperidine-2-carboxylic acid;(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidine-2-carboxylic acid
CID 159825962
(2S)-3-[4-(3-cyclohexylpropoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 71733828
9H-fluoren-9-ylmethyl N-[(2S)-1-[(2S)-2-[[(2S)-1-chloro-1-oxo-3-phenylpropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-(4-phenylmethoxyphenyl)propan-2-yl]carbamate
CID 10996305
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-methylphenoxy)phenyl]propanoic acid
CID 170882315
3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882239
2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(2-fluorophenyl)methoxy]phenyl]propanoic acid
CID 170882474
(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)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-(4-hydroxyphenyl)phenyl]propanoic acid
CID 68763814

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid (CID 71733920) is (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid is O=C(N[C@@H](Cc1ccc(OCC2CCCN2C(=O)OCc2ccccc2)cc1)C(=O)O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid?
The InChIKey is DHRQSSUMQZQEDH-YVFWDZQLSA-N. The full InChI is InChI=1S/C37H36N2O7/c40-35(41)34(38-36(42)45-24-33-31-14-6-4-12-29(31)30-13-5-7-15-32(30)33)21-25-16-18-28(19-17-25)44-23-27-11-8-20-39(27)37(43)46-22-26-9-2-1-3-10-26/h1-7,9-10,12-19,27,33-34H,8,11,20-24H2,(H,38,42)(H,40,41)/t27?,34-/m0/s1.
What are the key properties of (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid?
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid has a molecular weight of 620.70 g/mol, XLogP of 6.40, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[4-[(1-phenylmethoxycarbonylpyrrolidin-2-yl)methoxy]phenyl]propanoic acid is sourced from PubChem (CID 71733920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).