methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate

C14H18ClNO4 — CID 167813974

IUPACmethyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate
SMILESCOC(=O)C[C@H](Cc1ccc(OC)cc1)NC(=O)CCl
InChIInChI=1S/C14H18ClNO4/c1-19-12-5-3-10(4-6-12)7-11(8-14(18)20-2)16-13(17)9-15/h3-6,11H,7-9H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyJAKQZPNFEUVKPF-NSHDSACASA-N
MW299.75 g/mol
LogP1.52
Rot. Bonds7

About methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate

methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate (PubChem CID 167813974) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate.

Molecular Properties

Compound Namemethyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate
PubChem CID167813974
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Namemethyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate
SMILESCOC(=O)C[C@H](Cc1ccc(OC)cc1)NC(=O)CCl
InChIInChI=1S/C14H18ClNO4/c1-19-12-5-3-10(4-6-12)7-11(8-14(18)20-2)16-13(17)9-15/h3-6,11H,7-9H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyJAKQZPNFEUVKPF-NSHDSACASA-N
XLogP1.52
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-[(2R)-1-hydroxy-3-(4-methoxyphenyl)propan-2-yl]acetamide
CID 118117352
methyl (3S)-4-[4-(4-methoxyphenyl)phenyl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 101408029
3-(2-hydroxyethylamino)-4-(4-methoxyphenyl)butanoic acid
CID 82350647
N-[bis(4-methoxyphenyl)methyl]-2-chloroacetamide
CID 4962456
methyl 4-(4-chlorophenyl)-3-(pentylamino)butanoate
CID 82351293
methyl (4S)-5-(4-methoxyphenyl)-4-[(2,2,2-trifluoroacetyl)amino]pentanoate
CID 25138757
N-(1,3-dihydroxypropan-2-yl)-2-(4-methoxyphenyl)acetamide
CID 65315308
methyl 3-(4-methoxyphenyl)-3-[[2-[4-(2-methylpropyl)phenyl]acetyl]amino]propanoate
CID 134015779
methyl 4-(4-ethoxyphenyl)-3-(propan-2-ylamino)butanoate
CID 82351403
(3S)-4-(4-methoxyphenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 14410547
N-[(2S)-1-methoxy-3-(4-methoxyphenyl)propan-2-yl]acetamide
CID 71195446
methyl (2R)-2-[(2-chloroacetyl)amino]-2-(4-methoxyphenyl)acetate
CID 166416138

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate?
The IUPAC name of methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate (CID 167813974) is methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate.
What is the SMILES notation for methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate?
The canonical SMILES for methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate is COC(=O)C[C@H](Cc1ccc(OC)cc1)NC(=O)CCl.
What is the InChIKey of methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate?
The InChIKey is JAKQZPNFEUVKPF-NSHDSACASA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-19-12-5-3-10(4-6-12)7-11(8-14(18)20-2)16-13(17)9-15/h3-6,11H,7-9H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate?
methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate has a molecular weight of 299.75 g/mol, XLogP of 1.52, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-3-[(2-chloroacetyl)amino]-4-(4-methoxyphenyl)butanoate is sourced from PubChem (CID 167813974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).