(2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid

C8H16N2O3 — CID 30080197

IUPAC(2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid
SMILESCCNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H16N2O3/c1-4-9-8(13)10-6(5(2)3)7(11)12/h5-6H,4H2,1-3H3,(H,11,12)(H2,9,10,13)/t6-/m0/s1
InChIKeyNYHNRYONDIHBSV-LURJTMIESA-N
MW188.23 g/mol
LogP0.41
Rot. Bonds4

About (2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid

(2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid (PubChem CID 30080197) has the molecular formula C8H16N2O3 and a molecular weight of 188.23 g/mol. Its IUPAC name is (2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid
PubChem CID30080197
Molecular FormulaC8H16N2O3
Molecular Weight188.23 g/mol
Exact Mass188.12
IUPAC Name(2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid
SMILESCCNC(=O)N[C@H](C(=O)O)C(C)C
InChIInChI=1S/C8H16N2O3/c1-4-9-8(13)10-6(5(2)3)7(11)12/h5-6H,4H2,1-3H3,(H,11,12)(H2,9,10,13)/t6-/m0/s1
InChIKeyNYHNRYONDIHBSV-LURJTMIESA-N
XLogP0.41
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.23
LogP ≤ 50.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

Ala-Val
CID 96799
(2R)-2-(carbamoylamino)-3-methylbutanoic acid
CID 448879
L-Valyl-L-valine
CID 107475
4-Methyl-2-ureido-pentanoic acid
CID 458590
2-(Carbamoylamino)-3-methylbutanoic acid
CID 5151292
Glycyl-alanyl-valine
CID 129439
(2S)-2-(carbamoylamino)-4-methylpentanoic acid
CID 832265
(2S)-2-(carbamoylamino)-3-methylbutanoic acid
CID 854021
2-(carbamoylamino)butanoic Acid
CID 4095663
(S)-2-(3-isopropylureido)-4-methylpentanoic acid
CID 663650
(2S,3R)-2-(3-cyclopropylureido)-3-methylpentanoic acid
CID 663720
(S)-2-(3-Isopropyl-ureido)-3-methyl-pentanoic acid
CID 9550048

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid?
The IUPAC name of (2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid (CID 30080197) is (2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid is CCNC(=O)N[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid?
The InChIKey is NYHNRYONDIHBSV-LURJTMIESA-N. The full InChI is InChI=1S/C8H16N2O3/c1-4-9-8(13)10-6(5(2)3)7(11)12/h5-6H,4H2,1-3H3,(H,11,12)(H2,9,10,13)/t6-/m0/s1.
What are the key properties of (2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid?
(2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid has a molecular weight of 188.23 g/mol, XLogP of 0.41, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(ethylcarbamoylamino)-3-methylbutanoic acid is sourced from PubChem (CID 30080197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).