(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid

C12H24N2O3 — CID 94208084

IUPAC(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)NCCC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-5-6-9(10(15)16)14-11(17)13-8-7-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1
InChIKeyGUIYVNFPOHTSKR-VIFPVBQESA-N
MW244.33 g/mol
LogP1.98
Rot. Bonds6

About (2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid

(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid (PubChem CID 94208084) has the molecular formula C12H24N2O3 and a molecular weight of 244.33 g/mol. Its IUPAC name is (2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid
PubChem CID94208084
Molecular FormulaC12H24N2O3
Molecular Weight244.33 g/mol
Exact Mass244.18
IUPAC Name(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid
SMILESCCC[C@H](NC(=O)NCCC(C)(C)C)C(=O)O
InChIInChI=1S/C12H24N2O3/c1-5-6-9(10(15)16)14-11(17)13-8-7-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1
InChIKeyGUIYVNFPOHTSKR-VIFPVBQESA-N
XLogP1.98
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.33
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(2,2-dimethylpropylcarbamoylamino)pentanoic acid
CID 107566318
5-amino-2-(3,3-dimethylbutylcarbamoylamino)-5-oxopentanoic acid
CID 103995818
(2R)-5-amino-2-(3,3-dimethylbutylcarbamoylamino)-5-oxopentanoic acid
CID 114006135
2-[2-[(2-methylpropan-2-yl)oxy]ethylcarbamoylamino]pentanoic acid
CID 112588497
(2R)-2-(2-acetamidoethylcarbamoylamino)pentanoic acid
CID 107566228
(2S)-2-[(4-amino-4-oxobutyl)carbamoylamino]pentanoic acid
CID 107566288
2-(2-cyclopentylethylcarbamoylamino)pentanoic acid
CID 61205747
(2R)-2-(2,2-dimethylheptylcarbamoylamino)pentanoic acid
CID 107567309
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
2-(3-ethylsulfonylpropylcarbamoylamino)pentanoic acid
CID 65093773
(2S)-2-(3-methoxypropylcarbamoylamino)pentanoic acid
CID 107566134
2-(2-propylsulfonylethylcarbamoylamino)pentanoic acid
CID 106722812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid?
The IUPAC name of (2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid (CID 94208084) is (2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid is CCC[C@H](NC(=O)NCCC(C)(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid?
The InChIKey is GUIYVNFPOHTSKR-VIFPVBQESA-N. The full InChI is InChI=1S/C12H24N2O3/c1-5-6-9(10(15)16)14-11(17)13-8-7-12(2,3)4/h9H,5-8H2,1-4H3,(H,15,16)(H2,13,14,17)/t9-/m0/s1.
What are the key properties of (2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid?
(2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid has a molecular weight of 244.33 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,3-dimethylbutylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 94208084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).