(2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid

C17H15Cl2NO5 — CID 68945478

IUPAC(2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H15Cl2NO5/c18-12-6-7-13(19)14(8-12)25-15(16(21)22)9-20-17(23)24-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyJGWSQGQMQISLOL-HNNXBMFYSA-N
MW384.22 g/mol
LogP3.75
Rot. Bonds7

About (2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid

(2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid (PubChem CID 68945478) has the molecular formula C17H15Cl2NO5 and a molecular weight of 384.22 g/mol. Its IUPAC name is (2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name(2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid
PubChem CID68945478
Molecular FormulaC17H15Cl2NO5
Molecular Weight384.22 g/mol
Exact Mass383.03
IUPAC Name(2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid
SMILESO=C(NC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)O)OCc1ccccc1
InChIInChI=1S/C17H15Cl2NO5/c18-12-6-7-13(19)14(8-12)25-15(16(21)22)9-20-17(23)24-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,20,23)(H,21,22)/t15-/m0/s1
InChIKeyJGWSQGQMQISLOL-HNNXBMFYSA-N
XLogP3.75
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.22
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-amino-2-(2,5-dichlorophenoxy)propanoic acid;hydrochloride
CID 68946272
benzyl N-[4-(2,5-dichlorophenyl)-3,4-dihydroxybutyl]carbamate
CID 171887986
2-(2,5-dichlorophenoxy)-2-phenylacetic acid
CID 22683206
benzyl N-[3-(4-chloro-2-hydroxyphenyl)-2,3-dihydroxypropyl]carbamate
CID 171855523
2-[5-chloro-2-[1,2-dihydroxy-3-(phenylmethoxycarbonylamino)propyl]phenyl]acetic acid
CID 171856466
(2S)-2-fluoro-3-(phenylmethoxycarbonylamino)propanoic acid
CID 14683731
benzyl N-(phenylmethoxycarbonylaminomethyl)carbamate
CID 13001569
benzyl N-[(2S)-2-aminopropyl]carbamate
CID 45072682
benzyl 2-[(2,5-dichlorobenzoyl)amino]acetate
CID 26878280
(2R)-2-[(3,4-difluorophenyl)methyl]-3-(phenylmethoxycarbonylamino)propanoic acid
CID 67355117
benzyl N-[3-(3-chloro-2,4-difluorophenyl)-2,3-dihydroxypropyl]carbamate
CID 171855742
benzyl N-[3-[4-chloro-3-(chloromethyl)phenyl]-2,3-dihydroxypropyl]carbamate
CID 171855763

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid?
The IUPAC name of (2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid (CID 68945478) is (2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid.
What is the SMILES notation for (2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid?
The canonical SMILES for (2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid is O=C(NC[C@H](Oc1cc(Cl)ccc1Cl)C(=O)O)OCc1ccccc1.
What is the InChIKey of (2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid?
The InChIKey is JGWSQGQMQISLOL-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H15Cl2NO5/c18-12-6-7-13(19)14(8-12)25-15(16(21)22)9-20-17(23)24-10-11-4-2-1-3-5-11/h1-8,15H,9-10H2,(H,20,23)(H,21,22)/t15-/m0/s1.
What are the key properties of (2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid?
(2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid has a molecular weight of 384.22 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2,5-dichlorophenoxy)-3-(phenylmethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 68945478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).