2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid

C14H21N3O3S — CID 61408535

IUPAC2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCNCc1cccc(NC(=O)NC(CCSC)C(=O)O)c1
InChIInChI=1S/C14H21N3O3S/c1-15-9-10-4-3-5-11(8-10)16-14(20)17-12(13(18)19)6-7-21-2/h3-5,8,12,15H,6-7,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyLDPPSCUJOXWOFA-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.73
Rot. Bonds8

About 2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid

2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 61408535) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
PubChem CID61408535
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
SMILESCNCc1cccc(NC(=O)NC(CCSC)C(=O)O)c1
InChIInChI=1S/C14H21N3O3S/c1-15-9-10-4-3-5-11(8-10)16-14(20)17-12(13(18)19)6-7-21-2/h3-5,8,12,15H,6-7,9H2,1-2H3,(H,18,19)(H2,16,17,20)
InChIKeyLDPPSCUJOXWOFA-UHFFFAOYSA-N
XLogP1.73
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

bis((2S)-2-[(3-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid);sulfur dioxide
CID 135183844
(2S)-2-[[3-(dimethylamino)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 115378421
2-[(3-methoxyphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 3326622
4-methylsulfanyl-2-[(3-nitrophenyl)carbamoylamino]butanoic acid
CID 43103608
(2S)-2-[(3,4-dimethylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 2025963
(2R)-2-[(3-bromophenyl)methylcarbamoylamino]-4-methylsulfanylbutanoic acid
CID 29030929
2-methyl-4-[[3-(methylaminomethyl)phenyl]carbamoylamino]butanoic acid
CID 80540752
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796
(2R)-2-[(3-bromo-4-methylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910312
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
(2S)-2-[(4-cyanophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 28509770
(2R)-2-[(4-chloro-3-fluorophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910038

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid (CID 61408535) is 2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid is CNCc1cccc(NC(=O)NC(CCSC)C(=O)O)c1.
What is the InChIKey of 2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is LDPPSCUJOXWOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-15-9-10-4-3-5-11(8-10)16-14(20)17-12(13(18)19)6-7-21-2/h3-5,8,12,15H,6-7,9H2,1-2H3,(H,18,19)(H2,16,17,20).
What are the key properties of 2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid?
2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 311.41 g/mol, XLogP of 1.73, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(methylaminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 61408535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).