benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

C15H23ClN2O4 — CID 122173606

IUPACbenzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESCC(C)(C)OC(=O)NC[C@H](N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C15H22N2O4.ClH/c1-15(2,3)21-14(19)17-9-12(16)13(18)20-10-11-7-5-4-6-8-11;/h4-8,12H,9-10,16H2,1-3H3,(H,17,19);1H/t12-;/m0./s1
InChIKeyZHEKDOZSLRESFR-YDALLXLXSA-N
MW330.81 g/mol
LogP2.00
Rot. Bonds5

About benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride

benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (PubChem CID 122173606) has the molecular formula C15H23ClN2O4 and a molecular weight of 330.81 g/mol. Its IUPAC name is benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
PubChem CID122173606
Molecular FormulaC15H23ClN2O4
Molecular Weight330.81 g/mol
Exact Mass330.13
IUPAC Namebenzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride
SMILESCC(C)(C)OC(=O)NC[C@H](N)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C15H22N2O4.ClH/c1-15(2,3)21-14(19)17-9-12(16)13(18)20-10-11-7-5-4-6-8-11;/h4-8,12H,9-10,16H2,1-3H3,(H,17,19);1H/t12-;/m0./s1
InChIKeyZHEKDOZSLRESFR-YDALLXLXSA-N
XLogP2.00
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.81
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70245619
benzyl 2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate;methanesulfonic acid
CID 174885658
benzyl (2R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)propanoate
CID 124930565
1-O-benzyl 5-O-tert-butyl 2-aminopentanedioate;hydrochloride
CID 118797500
benzyl (2R)-2-amino-3-(phenylmethoxycarbonylamino)propanoate;2,2,2-trifluoroacetic acid
CID 134608665
benzyl N-[3,3-dimethyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 77305296
benzyl (2R)-2-amino-3-(methylamino)propanoate
CID 95383646
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl (2S)-2-[[2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-3-phenylpropanoate
CID 67634334
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
benzyl 2-[[2-amino-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 175039101
dibenzyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]butanedioate
CID 58688061

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride (CID 122173606) is benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is CC(C)(C)OC(=O)NC[C@H](N)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
The InChIKey is ZHEKDOZSLRESFR-YDALLXLXSA-N. The full InChI is InChI=1S/C15H22N2O4.ClH/c1-15(2,3)21-14(19)17-9-12(16)13(18)20-10-11-7-5-4-6-8-11;/h4-8,12H,9-10,16H2,1-3H3,(H,17,19);1H/t12-;/m0./s1.
What are the key properties of benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride?
benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride has a molecular weight of 330.81 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate;hydrochloride is sourced from PubChem (CID 122173606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).