(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid

C12H23N3O4S — CID 104910027

IUPAC(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCNC(=O)CN(C)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-4-6-13-10(16)8-15(2)12(19)14-9(11(17)18)5-7-20-3/h9H,4-8H2,1-3H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m1/s1
InChIKeyLUIDIDYNNXKTHC-SECBINFHSA-N
MW305.40 g/mol
LogP0.36
Rot. Bonds9

About (2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid

(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 104910027) has the molecular formula C12H23N3O4S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID104910027
Molecular FormulaC12H23N3O4S
Molecular Weight305.40 g/mol
Exact Mass305.14
IUPAC Name(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCCNC(=O)CN(C)C(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C12H23N3O4S/c1-4-6-13-10(16)8-15(2)12(19)14-9(11(17)18)5-7-20-3/h9H,4-8H2,1-3H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m1/s1
InChIKeyLUIDIDYNNXKTHC-SECBINFHSA-N
XLogP0.36
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 50.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]hexanoic acid
CID 61452543
(2R)-2-[[ethyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104906564
(2S)-2-[[(3-methoxy-3-oxopropyl)-methylcarbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 55002285
2-(diethylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61186777
(2S)-2-[[3-hydroxybutyl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104869341
(2S)-3,3-dimethyl-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]butanoic acid
CID 61452367
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
2-[[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]amino]hexanoic acid
CID 61199942
(2R)-2-[[1-hydroxypropan-2-yl(methyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 104910575
(2S)-2-[[ethyl(propyl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61195653
(2S)-4-methylsulfanyl-2-(nonanoylamino)butanoic acid
CID 54530685
(2R)-2-[[6-[[(1R)-1-carboxy-3-methylsulfanylpropyl]amino]-6-oxohexanoyl]amino]-4-methylsulfanylbutanoic acid
CID 40571539

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid (CID 104910027) is (2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid is CCCNC(=O)CN(C)C(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is LUIDIDYNNXKTHC-SECBINFHSA-N. The full InChI is InChI=1S/C12H23N3O4S/c1-4-6-13-10(16)8-15(2)12(19)14-9(11(17)18)5-7-20-3/h9H,4-8H2,1-3H3,(H,13,16)(H,14,19)(H,17,18)/t9-/m1/s1.
What are the key properties of (2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid?
(2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 305.40 g/mol, XLogP of 0.36, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[methyl-[2-oxo-2-(propylamino)ethyl]carbamoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 104910027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).