[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate

C19H29N3O4 — CID 8861348

IUPAC[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate
SMILESCC(C)c1ccc(NC(=O)[C@H](C)OC(=O)CCCCCNC(N)=O)cc1
InChIInChI=1S/C19H29N3O4/c1-13(2)15-8-10-16(11-9-15)22-18(24)14(3)26-17(23)7-5-4-6-12-21-19(20)25/h8-11,13-14H,4-7,12H2,1-3H3,(H,22,24)(H3,20,21,25)/t14-/m0/s1
InChIKeyXSEALRGUVNBOBU-AWEZNQCLSA-N
MW363.46 g/mol
LogP2.91
Rot. Bonds10

About [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate

[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate (PubChem CID 8861348) has the molecular formula C19H29N3O4 and a molecular weight of 363.46 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate
PubChem CID8861348
Molecular FormulaC19H29N3O4
Molecular Weight363.46 g/mol
Exact Mass363.22
IUPAC Name[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate
SMILESCC(C)c1ccc(NC(=O)[C@H](C)OC(=O)CCCCCNC(N)=O)cc1
InChIInChI=1S/C19H29N3O4/c1-13(2)15-8-10-16(11-9-15)22-18(24)14(3)26-17(23)7-5-4-6-12-21-19(20)25/h8-11,13-14H,4-7,12H2,1-3H3,(H,22,24)(H3,20,21,25)/t14-/m0/s1
InChIKeyXSEALRGUVNBOBU-AWEZNQCLSA-N
XLogP2.91
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.91
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-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 8860516
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate
CID 52532702
5-(carbamoylamino)-N-(4-propan-2-ylphenyl)pentanamide
CID 35019095
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308290
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] propanoate
CID 7851287
[(2S)-1-oxo-1-[4-(trifluoromethyl)anilino]propan-2-yl] 3-(carbamoylamino)propanoate
CID 8642054
[(2S)-1-[2-(difluoromethoxy)anilino]-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308291
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308275
[(2R)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 2-methoxyacetate
CID 8018761
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
CID 98093239
[1-(3-chloro-4-cyanoanilino)-1-oxopropan-2-yl] 6-acetamidohexanoate
CID 55998131

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate?
The IUPAC name of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate (CID 8861348) is [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate?
The canonical SMILES for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate is CC(C)c1ccc(NC(=O)[C@H](C)OC(=O)CCCCCNC(N)=O)cc1.
What is the InChIKey of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate?
The InChIKey is XSEALRGUVNBOBU-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N3O4/c1-13(2)15-8-10-16(11-9-15)22-18(24)14(3)26-17(23)7-5-4-6-12-21-19(20)25/h8-11,13-14H,4-7,12H2,1-3H3,(H,22,24)(H3,20,21,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate?
[(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate has a molecular weight of 363.46 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 8861348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).