(2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride

C6H13ClN2O4 — CID 146216431

IUPAC(2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride
SMILESCOC(=O)NCC[C@H](N)C(=O)O.Cl
InChIInChI=1S/C6H12N2O4.ClH/c1-12-6(11)8-3-2-4(7)5(9)10;/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10);1H/t4-;/m0./s1
InChIKeyZRTVKSPSNLMUOQ-WCCKRBBISA-N
MW212.63 g/mol
LogP-0.43
Rot. Bonds4

About (2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride

(2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride (PubChem CID 146216431) has the molecular formula C6H13ClN2O4 and a molecular weight of 212.63 g/mol. Its IUPAC name is (2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride
PubChem CID146216431
Molecular FormulaC6H13ClN2O4
Molecular Weight212.63 g/mol
Exact Mass212.06
IUPAC Name(2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride
SMILESCOC(=O)NCC[C@H](N)C(=O)O.Cl
InChIInChI=1S/C6H12N2O4.ClH/c1-12-6(11)8-3-2-4(7)5(9)10;/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10);1H/t4-;/m0./s1
InChIKeyZRTVKSPSNLMUOQ-WCCKRBBISA-N
XLogP-0.43
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.63
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride?
The IUPAC name of (2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride (CID 146216431) is (2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride.
What is the SMILES notation for (2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride?
The canonical SMILES for (2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride is COC(=O)NCC[C@H](N)C(=O)O.Cl.
What is the InChIKey of (2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride?
The InChIKey is ZRTVKSPSNLMUOQ-WCCKRBBISA-N. The full InChI is InChI=1S/C6H12N2O4.ClH/c1-12-6(11)8-3-2-4(7)5(9)10;/h4H,2-3,7H2,1H3,(H,8,11)(H,9,10);1H/t4-;/m0./s1.
What are the key properties of (2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride?
(2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride has a molecular weight of 212.63 g/mol, XLogP of -0.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-(methoxycarbonylamino)butanoic acid;hydrochloride is sourced from PubChem (CID 146216431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).