(2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid

C18H17F2NO4 — CID 67355117

IUPAC(2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H17F2NO4/c19-15-7-6-13(9-16(15)20)8-14(17(22)23)10-21-18(24)25-11-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2,(H,21,24)(H,22,23)/t14-/m1/s1
InChIKeySREGRRUIBCXHIA-CQSZACIVSA-N
MW349.33 g/mol
LogP3.13
Rot. Bonds7

About (2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid

(2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 67355117) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is (2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID67355117
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name(2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCc1ccccc1
InChIInChI=1S/C18H17F2NO4/c19-15-7-6-13(9-16(15)20)8-14(17(22)23)10-21-18(24)25-11-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2,(H,21,24)(H,22,23)/t14-/m1/s1
InChIKeySREGRRUIBCXHIA-CQSZACIVSA-N
XLogP3.13
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(2-fluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 77272112
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
2-[(9H-fluoren-9-ylmethoxycarbonylamino)methyl]-3-(3,4,5-trifluorophenyl)propanoic acid
CID 165471628
2-(phenylmethoxycarbonylamino)-3-(2,4,5-trifluorophenyl)propanoic acid
CID 66639561
benzyl N-(2-amino-3,3-difluoropropyl)carbamate
CID 86731696
(4-fluorophenyl)methyl N-benzylcarbamate
CID 11334433
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
9H-fluoren-9-ylmethyl N-[(2R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(3,4-difluorophenyl)propyl]carbamate
CID 10580308
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
2-[5-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]-2-fluorophenyl]acetic acid
CID 171856460
(2R)-2-methyl-3-(phenylmethoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
CID 66771528
(2S,3R)-3-methyl-2-phenylmethoxy-4-(phenylmethoxycarbonylamino)butanoic acid
CID 67806638

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid (CID 67355117) is (2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC[C@@H](Cc1ccc(F)c(F)c1)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is SREGRRUIBCXHIA-CQSZACIVSA-N. The full InChI is InChI=1S/C18H17F2NO4/c19-15-7-6-13(9-16(15)20)8-14(17(22)23)10-21-18(24)25-11-12-4-2-1-3-5-12/h1-7,9,14H,8,10-11H2,(H,21,24)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid?
(2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 349.33 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 67355117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).