benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride

C18H21ClN2O3 — CID 70603822

IUPACbenzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
SMILESCl.NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O3.ClH/c19-12-17(21)20-16(11-14-7-3-1-4-8-14)18(22)23-13-15-9-5-2-6-10-15;/h1-10,16H,11-13,19H2,(H,20,21);1H/t16-;/m0./s1
InChIKeyFPKCCDXOOANAJY-NTISSMGPSA-N
MW348.83 g/mol
LogP1.84
Rot. Bonds7

About benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride

benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride (PubChem CID 70603822) has the molecular formula C18H21ClN2O3 and a molecular weight of 348.83 g/mol. Its IUPAC name is benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
PubChem CID70603822
Molecular FormulaC18H21ClN2O3
Molecular Weight348.83 g/mol
Exact Mass348.12
IUPAC Namebenzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
SMILESCl.NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C18H20N2O3.ClH/c19-12-17(21)20-16(11-14-7-3-1-4-8-14)18(22)23-13-15-9-5-2-6-10-15;/h1-10,16H,11-13,19H2,(H,20,21);1H/t16-;/m0./s1
InChIKeyFPKCCDXOOANAJY-NTISSMGPSA-N
XLogP1.84
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.83
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (2S)-2-[(2-aminoacetyl)amino]-3-(4-hydroxyphenyl)propanoate
CID 91977223
benzyl (3R)-3-[(2-aminoacetyl)amino]-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 16735591
benzyl (2S)-2-[[2-[[2-oxo-2-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]ethyl]carbamoylamino]acetyl]amino]-3-phenylpropanoate
CID 11104238
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
(2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoic acid;hydrobromide
CID 70545429
benzyl (2R)-3-phenyl-2-[[2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]acetyl]amino]propanoate
CID 92526571
octyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 56675782
benzyl (3S)-3-(3-aminopropanoylamino)-4-oxo-4-[[(2S)-1-oxo-3-phenyl-1-phenylmethoxypropan-2-yl]amino]butanoate
CID 10369751
benzyl (2S)-2-[[2-[[3-[[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-3-oxopropanoyl]amino]acetyl]amino]-3-phenylpropanoate
CID 101232758
(4-nitrophenyl)methyl 2-[[2-[(2-aminoacetyl)amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate;2,2,2-trifluoroacetic acid
CID 44784119
benzyl 3-(4-hydroxyphenyl)-2-(phenylmethoxycarbonylamino)propanoate
CID 13169996
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 139783706

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride (CID 70603822) is benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride is Cl.NCC(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is FPKCCDXOOANAJY-NTISSMGPSA-N. The full InChI is InChI=1S/C18H20N2O3.ClH/c19-12-17(21)20-16(11-14-7-3-1-4-8-14)18(22)23-13-15-9-5-2-6-10-15;/h1-10,16H,11-13,19H2,(H,20,21);1H/t16-;/m0./s1.
What are the key properties of benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride?
benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 348.83 g/mol, XLogP of 1.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 70603822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).