[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C20H25N3O6 — CID 9383337

IUPAC[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H25N3O6/c1-13(19(26)22-20(27)21-14-6-2-3-7-14)29-18(25)10-11-23-15-8-4-5-9-16(15)28-12-17(23)24/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H2,21,22,26,27)/t13-/m0/s1
InChIKeyOXBKFRHVHGJTSH-ZDUSSCGKSA-N
MW403.44 g/mol
LogP1.50
Rot. Bonds6

About [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 9383337) has the molecular formula C20H25N3O6 and a molecular weight of 403.44 g/mol. Its IUPAC name is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID9383337
Molecular FormulaC20H25N3O6
Molecular Weight403.44 g/mol
Exact Mass403.17
IUPAC Name[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESC[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)NC(=O)NC1CCCC1
InChIInChI=1S/C20H25N3O6/c1-13(19(26)22-20(27)21-14-6-2-3-7-14)29-18(25)10-11-23-15-8-4-5-9-16(15)28-12-17(23)24/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H2,21,22,26,27)/t13-/m0/s1
InChIKeyOXBKFRHVHGJTSH-ZDUSSCGKSA-N
XLogP1.50
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(cyclohexylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737421
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 11925964
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
[(2R)-1-oxo-1-(2-phenylethylamino)propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383275
[1-(cyclopentylamino)-3-methyl-1-oxobutan-2-yl] 2-(3-oxo-1,4-benzoxazin-4-yl)acetate
CID 648822
[(2S)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383294
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 3-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]propanoate
CID 11909809
[(2R)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737480
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9383307
N-cyclohexyl-4-[3-(3-oxo-1,4-benzoxazin-4-yl)propanoyl]piperazine-1-carboxamide
CID 55575029
[1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 55404315

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 9383337) is [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is C[C@H](OC(=O)CCN1C(=O)COc2ccccc21)C(=O)NC(=O)NC1CCCC1.
What is the InChIKey of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is OXBKFRHVHGJTSH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H25N3O6/c1-13(19(26)22-20(27)21-14-6-2-3-7-14)29-18(25)10-11-23-15-8-4-5-9-16(15)28-12-17(23)24/h4-5,8-9,13-14H,2-3,6-7,10-12H2,1H3,(H2,21,22,26,27)/t13-/m0/s1.
What are the key properties of [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 403.44 g/mol, XLogP of 1.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(cyclopentylcarbamoylamino)-1-oxopropan-2-yl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 9383337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).