[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate

C16H22BrN3O4 — CID 8860516

IUPAC[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
SMILESC[C@H](OC(=O)CCCCCNC(N)=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O4/c1-11(15(22)20-13-8-6-12(17)7-9-13)24-14(21)5-3-2-4-10-19-16(18)23/h6-9,11H,2-5,10H2,1H3,(H,20,22)(H3,18,19,23)/t11-/m0/s1
InChIKeyBZTHBDZJAPXRRB-NSHDSACASA-N
MW400.27 g/mol
LogP2.55
Rot. Bonds9

About [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate

[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate (PubChem CID 8860516) has the molecular formula C16H22BrN3O4 and a molecular weight of 400.27 g/mol. Its IUPAC name is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate.

Molecular Properties

Compound Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
PubChem CID8860516
Molecular FormulaC16H22BrN3O4
Molecular Weight400.27 g/mol
Exact Mass399.08
IUPAC Name[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
SMILESC[C@H](OC(=O)CCCCCNC(N)=O)C(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H22BrN3O4/c1-11(15(22)20-13-8-6-12(17)7-9-13)24-14(21)5-3-2-4-10-19-16(18)23/h6-9,11H,2-5,10H2,1H3,(H,20,22)(H3,18,19,23)/t11-/m0/s1
InChIKeyBZTHBDZJAPXRRB-NSHDSACASA-N
XLogP2.55
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.27
LogP ≤ 52.55
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-oxo-1-(4-propan-2-ylanilino)propan-2-yl] 6-(carbamoylamino)hexanoate
CID 8861348
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-(carbamoylamino)butanoate
CID 52532702
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 3-acetamidopropanoate
CID 7197466
[(2R)-1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate
CID 9308290
[(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
[(2S)-1-anilino-1-oxopropan-2-yl] dodecanoate
CID 98093239
[(2S)-1-(3-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(carbamoylamino)propanoate
CID 8955391
2-(4-bromophenoxy)ethyl 6-(carbamoylamino)hexanoate
CID 8860174
[(2S)-1-anilino-1-oxopropan-2-yl] 4-(4-bromophenyl)-4-oxobutanoate
CID 7132411
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 8947309

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
The IUPAC name of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate (CID 8860516) is [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate.
What is the SMILES notation for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
The canonical SMILES for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate is C[C@H](OC(=O)CCCCCNC(N)=O)C(=O)Nc1ccc(Br)cc1.
What is the InChIKey of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
The InChIKey is BZTHBDZJAPXRRB-NSHDSACASA-N. The full InChI is InChI=1S/C16H22BrN3O4/c1-11(15(22)20-13-8-6-12(17)7-9-13)24-14(21)5-3-2-4-10-19-16(18)23/h6-9,11H,2-5,10H2,1H3,(H,20,22)(H3,18,19,23)/t11-/m0/s1.
What are the key properties of [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate?
[(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate has a molecular weight of 400.27 g/mol, XLogP of 2.55, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-bromoanilino)-1-oxopropan-2-yl] 6-(carbamoylamino)hexanoate is sourced from PubChem (CID 8860516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).