[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate

C17H24ClN3O4 — CID 9308290

IUPAC[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CCCCCNC(N)=O
InChIInChI=1S/C17H24ClN3O4/c1-11-7-8-13(18)10-14(11)21-16(23)12(2)25-15(22)6-4-3-5-9-20-17(19)24/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,23)(H3,19,20,24)/t12-/m1/s1
InChIKeyKKKMQTHJZLSHNB-GFCCVEGCSA-N
MW369.85 g/mol
LogP2.75
Rot. Bonds9

About [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate

[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate (PubChem CID 9308290) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
PubChem CID9308290
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
SMILESCc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CCCCCNC(N)=O
InChIInChI=1S/C17H24ClN3O4/c1-11-7-8-13(18)10-14(11)21-16(23)12(2)25-15(22)6-4-3-5-9-20-17(19)24/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,23)(H3,19,20,24)/t12-/m1/s1
InChIKeyKKKMQTHJZLSHNB-GFCCVEGCSA-N
XLogP2.75
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 52.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308275
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate
CID 8861348
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 8860516
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308291
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 9063158
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8959371
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310190
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanoate
CID 9310189
[(2S)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 3-(thiophen-2-ylsulfonylamino)propanoate
CID 27456306
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
5-(carbamoylamino)-N-(4-chloro-2-methylphenyl)pentanamide
CID 47114643
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 8575763

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
The IUPAC name of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate (CID 9308290) is [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate.
What is the SMILES notation for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
The canonical SMILES for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate is Cc1ccc(Cl)cc1NC(=O)[C@@H](C)OC(=O)CCCCCNC(N)=O.
What is the InChIKey of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
The InChIKey is KKKMQTHJZLSHNB-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-11-7-8-13(18)10-14(11)21-16(23)12(2)25-15(22)6-4-3-5-9-20-17(19)24/h7-8,10,12H,3-6,9H2,1-2H3,(H,21,23)(H3,19,20,24)/t12-/m1/s1.
What are the key properties of [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate has a molecular weight of 369.85 g/mol, XLogP of 2.75, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 9308290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).