(2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid

C14H28N2O3S — CID 107817476

IUPAC(2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCCCCC(CC)CNC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C14H28N2O3S/c1-4-6-7-11(5-2)10-15-14(19)16-12(13(17)18)8-9-20-3/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t11?,12-/m1/s1
InChIKeyKXHMAMLBPIWOAY-PIJUOVFKSA-N
MW304.46 g/mol
LogP2.71
Rot. Bonds11

About (2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid

(2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid (PubChem CID 107817476) has the molecular formula C14H28N2O3S and a molecular weight of 304.46 g/mol. Its IUPAC name is (2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid
PubChem CID107817476
Molecular FormulaC14H28N2O3S
Molecular Weight304.46 g/mol
Exact Mass304.18
IUPAC Name(2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid
SMILESCCCCC(CC)CNC(=O)N[C@H](CCSC)C(=O)O
InChIInChI=1S/C14H28N2O3S/c1-4-6-7-11(5-2)10-15-14(19)16-12(13(17)18)8-9-20-3/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t11?,12-/m1/s1
InChIKeyKXHMAMLBPIWOAY-PIJUOVFKSA-N
XLogP2.71
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.46
LogP ≤ 52.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 107817439
2-(2-ethylbutylcarbamoylamino)pentanoic acid
CID 82927206
3-(2-ethylhexylcarbamoylamino)-2-methylpropanoic acid
CID 107817398
1-(2-ethylhexyl)-3-propan-2-ylurea
CID 78858171
(2S)-2-(2-methylbutylcarbamoylamino)hexanoic acid
CID 107146017
(2S)-4-methylsulfanyl-2-(pentan-3-ylcarbamoylamino)butanoic acid
CID 61187767
(2S)-4-methylsulfanyl-2-(2,3,3-trimethylbutylcarbamoylamino)butanoic acid
CID 83143519
3-(2-ethylhexylcarbamoylamino)pentanoic acid
CID 114004348
(2R)-2-(3-methylsulfanylpropylcarbamoylamino)pentanoic acid
CID 107567041
(2S)-2-(ethylcarbamoylamino)hexanoic acid
CID 93057097
(2R)-2-[[3-(butan-2-ylamino)-3-oxopropyl]carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104910188
1-[(2R)-2-ethylhexyl]-3-[(2R)-1-hydroxybutan-2-yl]urea
CID 94870934

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The IUPAC name of (2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid (CID 107817476) is (2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid is CCCCC(CC)CNC(=O)N[C@H](CCSC)C(=O)O.
What is the InChIKey of (2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid?
The InChIKey is KXHMAMLBPIWOAY-PIJUOVFKSA-N. The full InChI is InChI=1S/C14H28N2O3S/c1-4-6-7-11(5-2)10-15-14(19)16-12(13(17)18)8-9-20-3/h11-12H,4-10H2,1-3H3,(H,17,18)(H2,15,16,19)/t11?,12-/m1/s1.
What are the key properties of (2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid?
(2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid has a molecular weight of 304.46 g/mol, XLogP of 2.71, 11 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(2-ethylhexylcarbamoylamino)-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 107817476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).