(2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride

C8H16ClNO4 — CID 155820162

IUPAC(2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)[C@H](N[C@@H](C)C(=O)O)C(=O)O.Cl
InChIInChI=1S/C8H15NO4.ClH/c1-4(2)6(8(12)13)9-5(3)7(10)11;/h4-6,9H,1-3H3,(H,10,11)(H,12,13);1H/t5-,6-;/m0./s1
InChIKeyWIFVCLUYNHEJOY-GEMLJDPKSA-N
MW225.67 g/mol
LogP0.58
Rot. Bonds5

About (2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride

(2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride (PubChem CID 155820162) has the molecular formula C8H16ClNO4 and a molecular weight of 225.67 g/mol. Its IUPAC name is (2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride
PubChem CID155820162
Molecular FormulaC8H16ClNO4
Molecular Weight225.67 g/mol
Exact Mass225.08
IUPAC Name(2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride
SMILESCC(C)[C@H](N[C@@H](C)C(=O)O)C(=O)O.Cl
InChIInChI=1S/C8H15NO4.ClH/c1-4(2)6(8(12)13)9-5(3)7(10)11;/h4-6,9H,1-3H3,(H,10,11)(H,12,13);1H/t5-,6-;/m0./s1
InChIKeyWIFVCLUYNHEJOY-GEMLJDPKSA-N
XLogP0.58
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.67
LogP ≤ 50.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride?
The IUPAC name of (2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride (CID 155820162) is (2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride is CC(C)[C@H](N[C@@H](C)C(=O)O)C(=O)O.Cl.
What is the InChIKey of (2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride?
The InChIKey is WIFVCLUYNHEJOY-GEMLJDPKSA-N. The full InChI is InChI=1S/C8H15NO4.ClH/c1-4(2)6(8(12)13)9-5(3)7(10)11;/h4-6,9H,1-3H3,(H,10,11)(H,12,13);1H/t5-,6-;/m0./s1.
What are the key properties of (2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride?
(2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride has a molecular weight of 225.67 g/mol, XLogP of 0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-1-carboxyethyl]amino]-3-methylbutanoic acid;hydrochloride is sourced from PubChem (CID 155820162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).