[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

C14H18ClNO5 — CID 7711880

IUPAC[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(N)=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C14H18ClNO5/c1-7(2)20-12-10(15)5-9(6-11(12)19-4)14(18)21-8(3)13(16)17/h5-8H,1-4H3,(H2,16,17)/t8-/m0/s1
InChIKeyVECJNTRBVHLNDL-QMMMGPOBSA-N
MW315.75 g/mol
LogP2.17
Rot. Bonds6

About [(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate

[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (PubChem CID 7711880) has the molecular formula C14H18ClNO5 and a molecular weight of 315.75 g/mol. Its IUPAC name is [(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.

Molecular Properties

Compound Name[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
PubChem CID7711880
Molecular FormulaC14H18ClNO5
Molecular Weight315.75 g/mol
Exact Mass315.09
IUPAC Name[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
SMILESCOc1cc(C(=O)O[C@@H](C)C(N)=O)cc(Cl)c1OC(C)C
InChIInChI=1S/C14H18ClNO5/c1-7(2)20-12-10(15)5-9(6-11(12)19-4)14(18)21-8(3)13(16)17/h5-8H,1-4H3,(H2,16,17)/t8-/m0/s1
InChIKeyVECJNTRBVHLNDL-QMMMGPOBSA-N
XLogP2.17
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.75
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate with MolForge

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Related Compounds

[(2R)-1-amino-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 7362860
[(2R)-1-amino-1-oxopropan-2-yl] 3,5-dichloro-4-methoxybenzoate
CID 9126007
[(2S)-1-amino-1-oxopropan-2-yl] 4-butoxy-3-chloro-5-methoxybenzoate
CID 7952399
[(2R)-1-amino-1-oxopropan-2-yl] 3,4,5-trimethoxybenzoate
CID 2572150
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 18081808
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711834
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 7711650
[1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 16517112
(1-amino-1-oxopropan-2-yl) 3-chloro-5-ethoxy-4-propoxybenzoate
CID 6914957
[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate
CID 8938966
[(2R)-1-amino-1-oxopropan-2-yl] 3,4-dimethoxybenzoate
CID 2592042
[(2R)-1-[di(propan-2-yl)amino]-1-oxopropan-2-yl] 3-chloro-4,5-dimethoxybenzoate
CID 8952673

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The IUPAC name of [(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate (CID 7711880) is [(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate.
What is the SMILES notation for [(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The canonical SMILES for [(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is COc1cc(C(=O)O[C@@H](C)C(N)=O)cc(Cl)c1OC(C)C.
What is the InChIKey of [(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
The InChIKey is VECJNTRBVHLNDL-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H18ClNO5/c1-7(2)20-12-10(15)5-9(6-11(12)19-4)14(18)21-8(3)13(16)17/h5-8H,1-4H3,(H2,16,17)/t8-/m0/s1.
What are the key properties of [(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate?
[(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate has a molecular weight of 315.75 g/mol, XLogP of 2.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-amino-1-oxopropan-2-yl] 3-chloro-5-methoxy-4-propan-2-yloxybenzoate is sourced from PubChem (CID 7711880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).