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

C13H27N3O3 — CID 114134201

IUPAC(2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCN(C)C(C)CC)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-5-7-11(12(17)18)15-13(19)14-8-9-16(4)10(3)6-2/h10-11H,5-9H2,1-4H3,(H,17,18)(H2,14,15,19)/t10?,11-/m0/s1
InChIKeyRBOCHHQVLZVDAX-DTIOYNMSSA-N
MW273.38 g/mol
LogP1.27
Rot. Bonds9

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

(2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid (PubChem CID 114134201) has the molecular formula C13H27N3O3 and a molecular weight of 273.38 g/mol. Its IUPAC name is (2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid
PubChem CID114134201
Molecular FormulaC13H27N3O3
Molecular Weight273.38 g/mol
Exact Mass273.21
IUPAC Name(2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid
SMILESCCC[C@H](NC(=O)NCCN(C)C(C)CC)C(=O)O
InChIInChI=1S/C13H27N3O3/c1-5-7-11(12(17)18)15-13(19)14-8-9-16(4)10(3)6-2/h10-11H,5-9H2,1-4H3,(H,17,18)(H2,14,15,19)/t10?,11-/m0/s1
InChIKeyRBOCHHQVLZVDAX-DTIOYNMSSA-N
XLogP1.27
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 61180979
(2S)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]pentanoic acid
CID 107566847
(2S)-2-[2-[di(propan-2-yl)amino]ethylcarbamoylamino]pentanoic acid
CID 107565891
(2R)-2-[4-(dimethylamino)butylcarbamoylamino]pentanoic acid
CID 107566736
(2S)-4-hydroxy-2-[2-[methyl(propan-2-yl)amino]ethylcarbamoylamino]butanoic acid
CID 107827554
(2S)-2-[[3-(dimethylamino)-3-oxopropyl]carbamoylamino]pentanoic acid
CID 107566702
(2R)-2-(2-acetamidoethylcarbamoylamino)pentanoic acid
CID 107566228
2-(2-propylsulfonylethylcarbamoylamino)pentanoic acid
CID 106722812
2-(2-methylpropylcarbamoylamino)pentanoic acid
CID 16790600
(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid
CID 94208084
(2R)-2-[3-[methyl(propan-2-yl)amino]propylcarbamoylamino]butanoic acid
CID 106039191
(2R)-2-[2-[ethyl(methyl)amino]ethylcarbamoylamino]-4-hydroxybutanoic acid
CID 107827546

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid?
The IUPAC name of (2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid (CID 114134201) is (2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid.
What is the SMILES notation for (2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid?
The canonical SMILES for (2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid is CCC[C@H](NC(=O)NCCN(C)C(C)CC)C(=O)O.
What is the InChIKey of (2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid?
The InChIKey is RBOCHHQVLZVDAX-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H27N3O3/c1-5-7-11(12(17)18)15-13(19)14-8-9-16(4)10(3)6-2/h10-11H,5-9H2,1-4H3,(H,17,18)(H2,14,15,19)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid?
(2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid has a molecular weight of 273.38 g/mol, XLogP of 1.27, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[butan-2-yl(methyl)amino]ethylcarbamoylamino]pentanoic acid is sourced from PubChem (CID 114134201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).