(2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate

C12H14ClNO4 — CID 150902470

IUPAC(2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CC(Cl)C(=O)OC(=O)CN
InChIInChI=1S/C12H14ClNO4/c1-17-10-5-3-2-4-8(10)6-9(13)12(16)18-11(15)7-14/h2-5,9H,6-7,14H2,1H3
InChIKeyLAHIGVLOYVUJPD-UHFFFAOYSA-N
MW271.70 g/mol
LogP0.87
Rot. Bonds5

About (2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate

(2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate (PubChem CID 150902470) has the molecular formula C12H14ClNO4 and a molecular weight of 271.70 g/mol. Its IUPAC name is (2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate.

Molecular Properties

Compound Name(2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate
PubChem CID150902470
Molecular FormulaC12H14ClNO4
Molecular Weight271.70 g/mol
Exact Mass271.06
IUPAC Name(2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate
SMILESCOc1ccccc1CC(Cl)C(=O)OC(=O)CN
InChIInChI=1S/C12H14ClNO4/c1-17-10-5-3-2-4-8(10)6-9(13)12(16)18-11(15)7-14/h2-5,9H,6-7,14H2,1H3
InChIKeyLAHIGVLOYVUJPD-UHFFFAOYSA-N
XLogP0.87
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.70
LogP ≤ 50.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-chloro-4-(2-methoxyphenyl)butan-2-one
CID 82185002
[(2-methoxyphenyl)methylamino] 2-aminoacetate
CID 57254589
3-(2-methoxyphenyl)-2-methylpropan-1-amine
CID 22024848
methyl (2S)-2-amino-3-(2-methoxyphenyl)propanoate
CID 10703616
2-(aminomethyl)-3-(2-methoxyphenyl)-N-methylpropanamide
CID 62096110
2-amino-N-[1-(2-methoxyphenyl)propan-2-yl]-N-methylacetamide;hydrochloride
CID 119319100
1-(2-methoxyphenyl)propan-2-ylurea
CID 21433825
(2R)-1-(2-methoxyphenyl)propan-2-ol
CID 6951555
2-(4-aminophenyl)-3-(2-methoxyphenyl)propanoic acid
CID 82026703
prop-2-enyl (2S)-2-[(2-methoxyphenyl)methyl]pent-4-enoate
CID 101387693
methyl (2S)-2-[1-(2-methoxyphenyl)propan-2-ylamino]propanoate
CID 43786749
3-(2-methoxyphenyl)-2-phenylsulfanylpropanoic acid
CID 133240979

Frequently Asked Questions

What is the IUPAC name of (2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate?
The IUPAC name of (2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate (CID 150902470) is (2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate.
What is the SMILES notation for (2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate?
The canonical SMILES for (2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate is COc1ccccc1CC(Cl)C(=O)OC(=O)CN.
What is the InChIKey of (2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate?
The InChIKey is LAHIGVLOYVUJPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClNO4/c1-17-10-5-3-2-4-8(10)6-9(13)12(16)18-11(15)7-14/h2-5,9H,6-7,14H2,1H3.
What are the key properties of (2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate?
(2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate has a molecular weight of 271.70 g/mol, XLogP of 0.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminoacetyl) 2-chloro-3-(2-methoxyphenyl)propanoate is sourced from PubChem (CID 150902470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).