(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid

C13H27N3O3 — CID 55097791

IUPAC(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCN(C)C(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-6-10(4)11(12(17)18)15-13(19)14-7-8-16(5)9(2)3/h9-11H,6-8H2,1-5H3,(H,17,18)(H2,14,15,19)/t10?,11-/m0/s1
InChIKeyYFOHKDYKEXCXEB-DTIOYNMSSA-N
MW273.38 g/mol
LogP1.13
Rot. Bonds8

About (2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid

(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid (PubChem CID 55097791) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is (2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
PubChem CID55097791
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
SMILESCCC(C)[C@H](NC(=O)NCCN(C)C(C)C)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-6-10(4)11(12(17)18)15-13(19)14-7-8-16(5)9(2)3/h9-11H,6-8H2,1-5H3,(H,17,18)(H2,14,15,19)/t10?,11-/m0/s1
InChIKeyYFOHKDYKEXCXEB-DTIOYNMSSA-N
XLogP1.13
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,3S)-3-methyl-2-(3-methylbutylcarbamoylamino)pentanoic acid
CID 40654470
(2S)-2-[2-(carbamoylamino)ethylcarbamoylamino]-3-methylpentanoic acid
CID 83112549
(2S,3S)-2-(3-carboxypropylcarbamoylamino)-3-methylpentanoic acid
CID 146684677
(2S)-2-[[2-(dimethylamino)-2-oxoethyl]carbamoylamino]-3-methylpentanoic acid
CID 61197820
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 107827554
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
2-(2-carbamoyloxyethylcarbamoylamino)-3-methylpentanoic acid
CID 83203760
(2S,3S)-3-methyl-2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 40607627
(2R)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]-3-methylbutanoic acid
CID 79009736
(2S,3S)-3-methyl-2-[2-(2-methylpropoxy)ethylcarbamoylamino]pentanoic acid
CID 113363354
(2S)-3-methyl-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 63957297

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid (CID 55097791) is (2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid is CCC(C)[C@H](NC(=O)NCCN(C)C(C)C)C(=O)O.
What is the InChIKey of (2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid?
The InChIKey is YFOHKDYKEXCXEB-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-6-10(4)11(12(17)18)15-13(19)14-7-8-16(5)9(2)3/h9-11H,6-8H2,1-5H3,(H,17,18)(H2,14,15,19)/t10?,11-/m0/s1.
What are the key properties of (2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid?
(2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid has a molecular weight of 273.38 g/mol, XLogP of 1.13, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 55097791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).