[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate

C13H17ClN2O3 — CID 7471728

IUPAC[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCC[C@H](C)NC(=O)COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H17ClN2O3/c1-3-8(2)16-12(17)7-19-13(18)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7,15H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyYMRJECVWMHLTQS-QMMMGPOBSA-N
MW284.74 g/mol
LogP1.99
Rot. Bonds5

About [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate

[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate (PubChem CID 7471728) has the molecular formula C13H17ClN2O3 and a molecular weight of 284.74 g/mol. Its IUPAC name is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate.

Molecular Properties

Compound Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
PubChem CID7471728
Molecular FormulaC13H17ClN2O3
Molecular Weight284.74 g/mol
Exact Mass284.09
IUPAC Name[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
SMILESCC[C@H](C)NC(=O)COC(=O)c1cc(Cl)ccc1N
InChIInChI=1S/C13H17ClN2O3/c1-3-8(2)16-12(17)7-19-13(18)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7,15H2,1-2H3,(H,16,17)/t8-/m0/s1
InChIKeyYMRJECVWMHLTQS-QMMMGPOBSA-N
XLogP1.99
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.74
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-amino-5-chlorophenoxy)-N-butan-2-ylacetamide
CID 62305337
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950545
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 5-bromo-2-chlorobenzoate
CID 7950546
[2-oxo-2-(1-thiophen-2-ylethylamino)ethyl] 2-amino-5-chlorobenzoate
CID 17395295
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806757
[2-(4-ethylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472473
methyl 2-[2-[[(2S)-butan-2-yl]amino]-2-oxoethoxy]-5-chlorobenzoate
CID 94172138
2-[2-(butan-2-ylamino)-2-oxoethoxy]-5-chlorobenzamide
CID 42904332
[2-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 8806776
[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-2-methylbenzoate
CID 61320756
2-(2-acetyl-4-chlorophenoxy)-N-[(2R)-butan-2-yl]acetamide
CID 7167702
[2-(butan-2-ylamino)-2-oxoethyl] 3-amino-4,5-dichlorobenzoate
CID 61320652

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The IUPAC name of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate (CID 7471728) is [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate.
What is the SMILES notation for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The canonical SMILES for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate is CC[C@H](C)NC(=O)COC(=O)c1cc(Cl)ccc1N.
What is the InChIKey of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
The InChIKey is YMRJECVWMHLTQS-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H17ClN2O3/c1-3-8(2)16-12(17)7-19-13(18)10-6-9(14)4-5-11(10)15/h4-6,8H,3,7,15H2,1-2H3,(H,16,17)/t8-/m0/s1.
What are the key properties of [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate?
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate has a molecular weight of 284.74 g/mol, XLogP of 1.99, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 2-amino-5-chlorobenzoate is sourced from PubChem (CID 7471728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).