methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate

C15H23N3O3 — CID 61340214

IUPACmethyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(C(C)N)cc1)C(C)C
InChIInChI=1S/C15H23N3O3/c1-9(2)13(14(19)21-4)18-15(20)17-12-7-5-11(6-8-12)10(3)16/h5-10,13H,16H2,1-4H3,(H2,17,18,20)
InChIKeyKQSFLLBJJNCBAU-UHFFFAOYSA-N
MW293.37 g/mol
LogP2.03
Rot. Bonds5

About methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate

methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate (PubChem CID 61340214) has the molecular formula C15H23N3O3 and a molecular weight of 293.37 g/mol. Its IUPAC name is methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate.

Molecular Properties

Compound Namemethyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
PubChem CID61340214
Molecular FormulaC15H23N3O3
Molecular Weight293.37 g/mol
Exact Mass293.17
IUPAC Namemethyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate
SMILESCOC(=O)C(NC(=O)Nc1ccc(C(C)N)cc1)C(C)C
InChIInChI=1S/C15H23N3O3/c1-9(2)13(14(19)21-4)18-15(20)17-12-7-5-11(6-8-12)10(3)16/h5-10,13H,16H2,1-4H3,(H2,17,18,20)
InChIKeyKQSFLLBJJNCBAU-UHFFFAOYSA-N
XLogP2.03
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 52.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 3992896
methyl (2S)-2-[(4-chlorophenyl)carbamoylamino]-3-methylbutanoate
CID 946676
methyl (2S)-2-[(4-acetylphenyl)carbamoylamino]-3-methylbutanoate
CID 663581
1-[4-(1-aminoethyl)phenyl]-3-propan-2-ylurea
CID 43208686
methyl 3-methyl-2-[(4-sulfamoylphenyl)carbamoylamino]butanoate
CID 4680673
1-[4-(1-aminoethyl)phenyl]-3-(4-methoxybutan-2-yl)urea
CID 64606150
methyl (2S,3R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 945899
methyl (2R,3S)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]pentanoate
CID 7678082
methyl (2S)-2-[(4-butylphenyl)carbamoylamino]-3-methylbutanoate
CID 2022302
methyl 3-methyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]carbamoylamino]butanoate
CID 4900081
(2R)-3-methyl-2-[(4-propan-2-ylphenyl)carbamoylamino]butanoic acid
CID 51553917
1-[4-(1-aminoethyl)phenyl]-3-(4-chlorophenyl)urea
CID 61342206

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate?
The IUPAC name of methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate (CID 61340214) is methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate.
What is the SMILES notation for methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate?
The canonical SMILES for methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate is COC(=O)C(NC(=O)Nc1ccc(C(C)N)cc1)C(C)C.
What is the InChIKey of methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate?
The InChIKey is KQSFLLBJJNCBAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3/c1-9(2)13(14(19)21-4)18-15(20)17-12-7-5-11(6-8-12)10(3)16/h5-10,13H,16H2,1-4H3,(H2,17,18,20).
What are the key properties of methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate?
methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate has a molecular weight of 293.37 g/mol, XLogP of 2.03, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(1-aminoethyl)phenyl]carbamoylamino]-3-methylbutanoate is sourced from PubChem (CID 61340214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).