(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid

C13H26N2O3 — CID 107145488

IUPAC(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-6-7-11(12(16)17)15-13(18)14-10(4)8-9(2)3/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)/t10?,11-/m0/s1
InChIKeyIWRXRPYHRBTLSN-DTIOYNMSSA-N
MW258.36 g/mol
LogP2.36
Rot. Bonds8

About (2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid

(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid (PubChem CID 107145488) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is (2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid.

Molecular Properties

Compound Name(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid
PubChem CID107145488
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Name(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid
SMILESCCCC[C@H](NC(=O)NC(C)CC(C)C)C(=O)O
InChIInChI=1S/C13H26N2O3/c1-5-6-7-11(12(16)17)15-13(18)14-10(4)8-9(2)3/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)/t10?,11-/m0/s1
InChIKeyIWRXRPYHRBTLSN-DTIOYNMSSA-N
XLogP2.36
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

(2R)-2-(4-methylpentan-2-ylcarbamoylamino)hexanedioic acid
CID 107838383
2-(4-methylpentan-2-ylcarbamoylamino)-4-methylsulfanylbutanoic acid
CID 61198592
5-amino-2-(4-methylpentan-2-ylcarbamoylamino)-5-oxopentanoic acid
CID 61199539
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
2-(2-methylpentan-3-ylcarbamoylamino)hexanoic acid
CID 54954839
(2S)-4-methyl-2-(6-methylheptan-2-ylcarbamoylamino)pentanoic acid
CID 61471236
(2S)-2-(3,5-dimethylhexanoylamino)hexanoic acid
CID 120614230
(2S)-2-[[1-(methylamino)-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 107145683
(2R)-4-amino-2-(hexan-2-ylcarbamoylamino)-4-oxobutanoic acid
CID 107827459
(2S)-2-(butan-2-ylcarbamoylamino)pentanoic acid
CID 107565859
2-[[1-[ethyl(methyl)amino]-1-oxopropan-2-yl]carbamoylamino]hexanoic acid
CID 103112638
(2S)-2-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]hexanoic acid
CID 107145710

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid?
The IUPAC name of (2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid (CID 107145488) is (2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid.
What is the SMILES notation for (2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid?
The canonical SMILES for (2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid is CCCC[C@H](NC(=O)NC(C)CC(C)C)C(=O)O.
What is the InChIKey of (2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid?
The InChIKey is IWRXRPYHRBTLSN-DTIOYNMSSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-5-6-7-11(12(16)17)15-13(18)14-10(4)8-9(2)3/h9-11H,5-8H2,1-4H3,(H,16,17)(H2,14,15,18)/t10?,11-/m0/s1.
What are the key properties of (2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid?
(2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid has a molecular weight of 258.36 g/mol, XLogP of 2.36, 8 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methylpentan-2-ylcarbamoylamino)hexanoic acid is sourced from PubChem (CID 107145488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).