ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate

C18H31N3O4 — CID 162429349

IUPACethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate
SMILESCC.CC.COC(=O)C(NC(=O)c1cccc(NC(N)=O)c1)C(C)C
InChIInChI=1S/C14H19N3O4.2C2H6/c1-8(2)11(13(19)21-3)17-12(18)9-5-4-6-10(7-9)16-14(15)20;2*1-2/h4-8,11H,1-3H3,(H,17,18)(H3,15,16,20);2*1-2H3
InChIKeyWBYIERBKWUYVFU-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.16
Rot. Bonds5

About ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate

ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate (PubChem CID 162429349) has the molecular formula C18H31N3O4 and a molecular weight of 353.46 g/mol. Its IUPAC name is ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate
PubChem CID162429349
Molecular FormulaC18H31N3O4
Molecular Weight353.46 g/mol
Exact Mass353.23
IUPAC Nameethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate
SMILESCC.CC.COC(=O)C(NC(=O)c1cccc(NC(N)=O)c1)C(C)C
InChIInChI=1S/C14H19N3O4.2C2H6/c1-8(2)11(13(19)21-3)17-12(18)9-5-4-6-10(7-9)16-14(15)20;2*1-2/h4-8,11H,1-3H3,(H,17,18)(H3,15,16,20);2*1-2H3
InChIKeyWBYIERBKWUYVFU-UHFFFAOYSA-N
XLogP3.16
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(3-acetamidobenzoyl)amino]-3-methylbutanoate
CID 43405965
methyl (2S)-2-[(3-aminobenzoyl)amino]-3-methylbutanoate
CID 61142781
methyl 3-methyl-2-[(3-propan-2-yloxybenzoyl)amino]butanoate
CID 62919485
methyl 3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]butanoate
CID 43405923
methyl 3-(carbamoylamino)benzoate
CID 2822841
methyl 2-[3-(propan-2-ylcarbamoyl)anilino]propanoate
CID 66173914
3-(carbamoylamino)-N-[(1R)-1-(2-methylphenyl)ethyl]benzamide
CID 26309834
methyl 3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 17421586
methyl (2R)-3-methyl-2-(naphthalene-2-carbonylamino)butanoate
CID 40873480
3-(carbamoylamino)-N-(3-methoxyphenyl)benzamide
CID 29199856
methyl (2S)-2-[[(2R)-2-benzamido-3-methylbutanoyl]amino]-3-methylbutanoate
CID 2208900
2-[(3-carbamoylbenzoyl)amino]-3-methylbutanoic acid
CID 60859011

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate?
The IUPAC name of ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate (CID 162429349) is ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate.
What is the SMILES notation for ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate?
The canonical SMILES for ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate is CC.CC.COC(=O)C(NC(=O)c1cccc(NC(N)=O)c1)C(C)C.
What is the InChIKey of ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate?
The InChIKey is WBYIERBKWUYVFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O4.2C2H6/c1-8(2)11(13(19)21-3)17-12(18)9-5-4-6-10(7-9)16-14(15)20;2*1-2/h4-8,11H,1-3H3,(H,17,18)(H3,15,16,20);2*1-2H3.
What are the key properties of ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate?
ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate has a molecular weight of 353.46 g/mol, XLogP of 3.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[[3-(carbamoylamino)benzoyl]amino]-3-methylbutanoate is sourced from PubChem (CID 162429349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).