[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate

C16H22ClN3O5 — CID 9343393

IUPAC[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cc(Cl)c(N)cc1OC
InChIInChI=1S/C16H22ClN3O5/c1-4-5-19-15(22)9(2)20-14(21)8-25-16(23)10-6-11(17)12(18)7-13(10)24-3/h6-7,9H,4-5,8,18H2,1-3H3,(H,19,22)(H,20,21)/t9-/m0/s1
InChIKeyCUSVGDVBCCIMJO-VIFPVBQESA-N
MW371.82 g/mol
LogP1.12
Rot. Bonds8

About [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate

[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate (PubChem CID 9343393) has the molecular formula C16H22ClN3O5 and a molecular weight of 371.82 g/mol. Its IUPAC name is [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate
PubChem CID9343393
Molecular FormulaC16H22ClN3O5
Molecular Weight371.82 g/mol
Exact Mass371.12
IUPAC Name[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate
SMILESCCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cc(Cl)c(N)cc1OC
InChIInChI=1S/C16H22ClN3O5/c1-4-5-19-15(22)9(2)20-14(21)8-25-16(23)10-6-11(17)12(18)7-13(10)24-3/h6-7,9H,4-5,8,18H2,1-3H3,(H,19,22)(H,20,21)/t9-/m0/s1
InChIKeyCUSVGDVBCCIMJO-VIFPVBQESA-N
XLogP1.12
TPSA119.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.82
LogP ≤ 51.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414531
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-chlorobenzoate
CID 9081222
[2-[[(2S)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 8847713
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 7414542
[2-[[(1R)-1-naphthalen-1-ylethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343386
[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 9343351
[2-[[(2R)-1-(ethylamino)-1-oxopropan-2-yl]amino]-2-oxoethyl] 2,4-dimethoxybenzoate
CID 9203564
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2,3-dimethylbenzoate
CID 9079683
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 2-chloropyridine-3-carboxylate
CID 9013840
2,4,5-trimethoxy-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 8733093
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 5-bromo-2-hydroxybenzoate
CID 9231171
[2-oxo-2-[[(2R)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-methoxy-3-nitrobenzoate
CID 9290468

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate?
The IUPAC name of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate (CID 9343393) is [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate.
What is the SMILES notation for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate?
The canonical SMILES for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate is CCCNC(=O)[C@H](C)NC(=O)COC(=O)c1cc(Cl)c(N)cc1OC.
What is the InChIKey of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate?
The InChIKey is CUSVGDVBCCIMJO-VIFPVBQESA-N. The full InChI is InChI=1S/C16H22ClN3O5/c1-4-5-19-15(22)9(2)20-14(21)8-25-16(23)10-6-11(17)12(18)7-13(10)24-3/h6-7,9H,4-5,8,18H2,1-3H3,(H,19,22)(H,20,21)/t9-/m0/s1.
What are the key properties of [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate?
[2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate has a molecular weight of 371.82 g/mol, XLogP of 1.12, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[[(2S)-1-oxo-1-(propylamino)propan-2-yl]amino]ethyl] 4-amino-5-chloro-2-methoxybenzoate is sourced from PubChem (CID 9343393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).