(2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid

C10H16N2O4 — CID 11557662

IUPAC(2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid
SMILESCOC(=O)N(CCC#N)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H16N2O4/c1-7(2)8(9(13)14)12(6-4-5-11)10(15)16-3/h7-8H,4,6H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyIKTZLEITYTUITE-QMMMGPOBSA-N
MW228.25 g/mol
LogP1.08
Rot. Bonds5

About (2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid

(2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid (PubChem CID 11557662) has the molecular formula C10H16N2O4 and a molecular weight of 228.25 g/mol. Its IUPAC name is (2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid
PubChem CID11557662
Molecular FormulaC10H16N2O4
Molecular Weight228.25 g/mol
Exact Mass228.11
IUPAC Name(2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid
SMILESCOC(=O)N(CCC#N)[C@H](C(=O)O)C(C)C
InChIInChI=1S/C10H16N2O4/c1-7(2)8(9(13)14)12(6-4-5-11)10(15)16-3/h7-8H,4,6H2,1-3H3,(H,13,14)/t8-/m0/s1
InChIKeyIKTZLEITYTUITE-QMMMGPOBSA-N
XLogP1.08
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid (CID 11557662) is (2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid is COC(=O)N(CCC#N)[C@H](C(=O)O)C(C)C.
What is the InChIKey of (2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid?
The InChIKey is IKTZLEITYTUITE-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O4/c1-7(2)8(9(13)14)12(6-4-5-11)10(15)16-3/h7-8H,4,6H2,1-3H3,(H,13,14)/t8-/m0/s1.
What are the key properties of (2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid?
(2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid has a molecular weight of 228.25 g/mol, XLogP of 1.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-cyanoethyl(methoxycarbonyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 11557662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).