(2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid

C18H18FNO4 — CID 67355034

IUPAC(2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC[C@H](Cc1ccc(F)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H18FNO4/c19-16-8-6-13(7-9-16)10-15(17(21)22)11-20-18(23)24-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyQSJBNKUBPUKZOR-HNNXBMFYSA-N
MW331.34 g/mol
LogP3.00
Rot. Bonds7

About (2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid

(2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 67355034) has the molecular formula C18H18FNO4 and a molecular weight of 331.34 g/mol. Its IUPAC name is (2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID67355034
Molecular FormulaC18H18FNO4
Molecular Weight331.34 g/mol
Exact Mass331.12
IUPAC Name(2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC[C@H](Cc1ccc(F)cc1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H18FNO4/c19-16-8-6-13(7-9-16)10-15(17(21)22)11-20-18(23)24-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyQSJBNKUBPUKZOR-HNNXBMFYSA-N
XLogP3.00
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid (CID 67355034) is (2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC[C@H](Cc1ccc(F)cc1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is QSJBNKUBPUKZOR-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H18FNO4/c19-16-8-6-13(7-9-16)10-15(17(21)22)11-20-18(23)24-12-14-4-2-1-3-5-14/h1-9,15H,10-12H2,(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 331.34 g/mol, XLogP of 3.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 67355034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).