methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride

C13H19ClN2O4 — CID 74889911

IUPACmethyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride
SMILESCOC(=O)C[C@@H](CN)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-18-12(16)7-11(8-14)15-13(17)19-9-10-5-3-2-4-6-10;/h2-6,11H,7-9,14H2,1H3,(H,15,17);1H/t11-;/m0./s1
InChIKeyZSIOGFXVTYUMCY-MERQFXBCSA-N
MW302.76 g/mol
LogP1.23
Rot. Bonds6

About methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride

methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride (PubChem CID 74889911) has the molecular formula C13H19ClN2O4 and a molecular weight of 302.76 g/mol. Its IUPAC name is methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride
PubChem CID74889911
Molecular FormulaC13H19ClN2O4
Molecular Weight302.76 g/mol
Exact Mass302.10
IUPAC Namemethyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride
SMILESCOC(=O)C[C@@H](CN)NC(=O)OCc1ccccc1.Cl
InChIInChI=1S/C13H18N2O4.ClH/c1-18-12(16)7-11(8-14)15-13(17)19-9-10-5-3-2-4-6-10;/h2-6,11H,7-9,14H2,1H3,(H,15,17);1H/t11-;/m0./s1
InChIKeyZSIOGFXVTYUMCY-MERQFXBCSA-N
XLogP1.23
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride?
The IUPAC name of methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride (CID 74889911) is methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride.
What is the SMILES notation for methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride?
The canonical SMILES for methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride is COC(=O)C[C@@H](CN)NC(=O)OCc1ccccc1.Cl.
What is the InChIKey of methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride?
The InChIKey is ZSIOGFXVTYUMCY-MERQFXBCSA-N. The full InChI is InChI=1S/C13H18N2O4.ClH/c1-18-12(16)7-11(8-14)15-13(17)19-9-10-5-3-2-4-6-10;/h2-6,11H,7-9,14H2,1H3,(H,15,17);1H/t11-;/m0./s1.
What are the key properties of methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride?
methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride has a molecular weight of 302.76 g/mol, XLogP of 1.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-4-amino-3-(phenylmethoxycarbonylamino)butanoate;hydrochloride is sourced from PubChem (CID 74889911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).