(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

C17H15ClFNO4 — CID 104980095

IUPAC(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1cc(Cl)ccc1F
InChIInChI=1S/C17H15ClFNO4/c18-12-6-7-14(19)13(8-12)15(9-16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,20,23)(H,21,22)/t15-/m1/s1
InChIKeyUCMUIODDPIGTIK-OAHLLOKOSA-N
MW351.76 g/mol
LogP3.92
Rot. Bonds6

About (3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid

(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 104980095) has the molecular formula C17H15ClFNO4 and a molecular weight of 351.76 g/mol. Its IUPAC name is (3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID104980095
Molecular FormulaC17H15ClFNO4
Molecular Weight351.76 g/mol
Exact Mass351.07
IUPAC Name(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1cc(Cl)ccc1F
InChIInChI=1S/C17H15ClFNO4/c18-12-6-7-14(19)13(8-12)15(9-16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,20,23)(H,21,22)/t15-/m1/s1
InChIKeyUCMUIODDPIGTIK-OAHLLOKOSA-N
XLogP3.92
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.76
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-3-(2-hydroxyphenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481074
(3R)-3-(2-nitrophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 93481064
methyl 3-(2-chlorophenyl)-3-(phenylmethoxycarbonylamino)propanoate
CID 58143336
5-(4-chloro-2-fluorophenyl)-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 104980215
3-(3-aminophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 68816230
2-(4-chloro-3-fluorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309299
(3R)-3-(1H-indol-3-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 34177615
(3R)-3-(2,5-dichlorophenyl)-3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoic acid
CID 103840612
2-(3,5-dichlorophenyl)-2-(phenylmethoxycarbonylamino)acetic acid
CID 22309293
(3R)-3-(phenylmethoxycarbonylamino)-3-[3-(trifluoromethyl)phenyl]propanoic acid
CID 93481059
(3S)-3-(phenylmethoxycarbonylamino)-3-pyridin-2-ylpropanoic acid
CID 103667738
3-(5-methylfuran-2-yl)-3-(phenylmethoxycarbonylamino)propanoic acid
CID 53441984

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 104980095) is (3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(O)C[C@@H](NC(=O)OCc1ccccc1)c1cc(Cl)ccc1F.
What is the InChIKey of (3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is UCMUIODDPIGTIK-OAHLLOKOSA-N. The full InChI is InChI=1S/C17H15ClFNO4/c18-12-6-7-14(19)13(8-12)15(9-16(21)22)20-17(23)24-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,20,23)(H,21,22)/t15-/m1/s1.
What are the key properties of (3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid?
(3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 351.76 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(5-chloro-2-fluorophenyl)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 104980095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).