methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate

C15H21N3O4 — CID 4991943

IUPACmethyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate
SMILESCCC(C)C(NC(N)=O)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21N3O4/c1-4-9(2)12(18-15(16)21)13(19)17-11-7-5-10(6-8-11)14(20)22-3/h5-9,12H,4H2,1-3H3,(H,17,19)(H3,16,18,21)
InChIKeyLYUDPRNPERGKDL-UHFFFAOYSA-N
MW307.35 g/mol
LogP1.49
Rot. Bonds6

About methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate

methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate (PubChem CID 4991943) has the molecular formula C15H21N3O4 and a molecular weight of 307.35 g/mol. Its IUPAC name is methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate
PubChem CID4991943
Molecular FormulaC15H21N3O4
Molecular Weight307.35 g/mol
Exact Mass307.15
IUPAC Namemethyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate
SMILESCCC(C)C(NC(N)=O)C(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C15H21N3O4/c1-4-9(2)12(18-15(16)21)13(19)17-11-7-5-10(6-8-11)14(20)22-3/h5-9,12H,4H2,1-3H3,(H,17,19)(H3,16,18,21)
InChIKeyLYUDPRNPERGKDL-UHFFFAOYSA-N
XLogP1.49
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

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2-Diethylaminoethyl 4-butylaminobenzoate hydrochloride
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CID 4651
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CID 3243284
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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate (CID 4991943) is methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate is CCC(C)C(NC(N)=O)C(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate?
The InChIKey is LYUDPRNPERGKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4/c1-4-9(2)12(18-15(16)21)13(19)17-11-7-5-10(6-8-11)14(20)22-3/h5-9,12H,4H2,1-3H3,(H,17,19)(H3,16,18,21).
What are the key properties of methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate?
methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate has a molecular weight of 307.35 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-(carbamoylamino)-3-methylpentanoyl]amino]benzoate is sourced from PubChem (CID 4991943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).