[4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate

C19H21ClN2O4 — CID 54415688

IUPAC[4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C)c(C[C@H](N)C(=O)N(C)c2ccccc2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O4/c1-12-9-14(26-19(24)25-3)10-16(20)15(12)11-17(21)18(23)22(2)13-7-5-4-6-8-13/h4-10,17H,11,21H2,1-3H3/t17-/m0/s1
InChIKeyVXFZWTZLCIFBBW-KRWDZBQOSA-N
MW376.84 g/mol
LogP3.33
Rot. Bonds5

About [4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate

[4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate (PubChem CID 54415688) has the molecular formula C19H21ClN2O4 and a molecular weight of 376.84 g/mol. Its IUPAC name is [4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate.

Molecular Properties

Compound Name[4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate
PubChem CID54415688
Molecular FormulaC19H21ClN2O4
Molecular Weight376.84 g/mol
Exact Mass376.12
IUPAC Name[4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate
SMILESCOC(=O)Oc1cc(C)c(C[C@H](N)C(=O)N(C)c2ccccc2)c(Cl)c1
InChIInChI=1S/C19H21ClN2O4/c1-12-9-14(26-19(24)25-3)10-16(20)15(12)11-17(21)18(23)22(2)13-7-5-4-6-8-13/h4-10,17H,11,21H2,1-3H3/t17-/m0/s1
InChIKeyVXFZWTZLCIFBBW-KRWDZBQOSA-N
XLogP3.33
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.84
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-amino-3-(4-methoxy-2,6-dimethylphenyl)-N-methyl-N-phenylpropanamide
CID 54006663
2-amino-3-(2-chloro-4-hydroxy-6-methylphenyl)-N-methyl-N-phenylpropanamide
CID 23301663
[4-[(2R)-2-amino-3-(2,3-dihydroindol-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
CID 54026327
(2S)-2-amino-N-(4-ethoxyphenyl)-N-methyl-3-phenylpropanamide
CID 75513593
3-[(4-chloro-3,5-dimethylphenoxy)methyl]-1-methyl-1-phenylurea
CID 108877992
methyl [6-[methyl(phenyl)carbamoyl]-3-pyridinyl] carbonate
CID 23177300
[4-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
CID 11190666
(2R)-2-amino-3-(2-chloro-4-methoxy-6-methylphenyl)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 54286899
2-(3-methoxyphenoxy)-N-methyl-N-phenylpropanamide
CID 43916072
2-amino-N-(3-chloro-4-methoxyphenyl)-3-hydroxy-N-methylpropanamide
CID 115179694
ethane;methyl phenyl carbonate
CID 91113838
[4-[(2R)-2-amino-3-(8-methoxy-3,4-dihydro-2H-quinolin-1-yl)-3-oxopropyl]-3,5-dimethylphenyl] methyl carbonate
CID 54517051

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate?
The IUPAC name of [4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate (CID 54415688) is [4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate.
What is the SMILES notation for [4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate?
The canonical SMILES for [4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate is COC(=O)Oc1cc(C)c(C[C@H](N)C(=O)N(C)c2ccccc2)c(Cl)c1.
What is the InChIKey of [4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate?
The InChIKey is VXFZWTZLCIFBBW-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21ClN2O4/c1-12-9-14(26-19(24)25-3)10-16(20)15(12)11-17(21)18(23)22(2)13-7-5-4-6-8-13/h4-10,17H,11,21H2,1-3H3/t17-/m0/s1.
What are the key properties of [4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate?
[4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate has a molecular weight of 376.84 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-amino-3-(N-methylanilino)-3-oxopropyl]-3-chloro-5-methylphenyl] methyl carbonate is sourced from PubChem (CID 54415688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).