(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

C25H22ClNO5 — CID 172894275

IUPAC(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(Cl)cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C25H22ClNO5/c1-31-17-11-15(10-16(26)13-17)12-23(24(28)29)27-25(30)32-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-11,13,22-23H,12,14H2,1H3,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKeyBRCOMXLWHJZVEV-HSZRJFAPSA-N
MW451.91 g/mol
LogP4.88
Rot. Bonds7

About (2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid

(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (PubChem CID 172894275) has the molecular formula C25H22ClNO5 and a molecular weight of 451.91 g/mol. Its IUPAC name is (2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
PubChem CID172894275
Molecular FormulaC25H22ClNO5
Molecular Weight451.91 g/mol
Exact Mass451.12
IUPAC Name(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
SMILESCOc1cc(Cl)cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1
InChIInChI=1S/C25H22ClNO5/c1-31-17-11-15(10-16(26)13-17)12-23(24(28)29)27-25(30)32-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-11,13,22-23H,12,14H2,1H3,(H,27,30)(H,28,29)/t23-/m1/s1
InChIKeyBRCOMXLWHJZVEV-HSZRJFAPSA-N
XLogP4.88
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.91
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(2,4,6-trimethoxyphenyl)propanoic acid
CID 170881733
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-[3-(4-methoxyphenyl)phenyl]propanoic acid
CID 177277599
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-fluoro-3-methoxyphenyl)propanoic acid
CID 172894149
3-[3,5-bis(phenylmethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882239
3-[4-(4-chlorophenyl)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 68765379
3-[3-(difluoromethoxy)phenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 165368999
(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(3-methoxy-4-methylphenyl)propanoic acid
CID 172894185
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(4-phenyldiazenylphenyl)propanoic acid
CID 15838972
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882081
3-(4-chloro-3-fluorophenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 90457414
3-(2,6-dichloro-3-hydroxy-4-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 170882294
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-(6-methylnaphthalen-2-yl)propanoic acid
CID 155905592

Frequently Asked Questions

What is the IUPAC name of (2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid (CID 172894275) is (2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is COc1cc(Cl)cc(C[C@@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)O)c1.
What is the InChIKey of (2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
The InChIKey is BRCOMXLWHJZVEV-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22ClNO5/c1-31-17-11-15(10-16(26)13-17)12-23(24(28)29)27-25(30)32-14-22-20-8-4-2-6-18(20)19-7-3-5-9-21(19)22/h2-11,13,22-23H,12,14H2,1H3,(H,27,30)(H,28,29)/t23-/m1/s1.
What are the key properties of (2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid?
(2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid has a molecular weight of 451.91 g/mol, XLogP of 4.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(3-chloro-5-methoxyphenyl)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 172894275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).