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

C21H27ClN2O3 — CID 139783706

IUPACbenzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-15(2)19(22)20(24)23-18(13-16-9-5-3-6-10-16)21(25)26-14-17-11-7-4-8-12-17;/h3-12,15,18-19H,13-14,22H2,1-2H3,(H,23,24);1H/t18-,19-;/m0./s1
InChIKeyIDUQQKZFGKZKAX-HLRBRJAUSA-N
MW390.91 g/mol
LogP2.86
Rot. Bonds8

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

benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride (PubChem CID 139783706) has the molecular formula C21H27ClN2O3 and a molecular weight of 390.91 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
PubChem CID139783706
Molecular FormulaC21H27ClN2O3
Molecular Weight390.91 g/mol
Exact Mass390.17
IUPAC Namebenzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
SMILESCC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C21H26N2O3.ClH/c1-15(2)19(22)20(24)23-18(13-16-9-5-3-6-10-16)21(25)26-14-17-11-7-4-8-12-17;/h3-12,15,18-19H,13-14,22H2,1-2H3,(H,23,24);1H/t18-,19-;/m0./s1
InChIKeyIDUQQKZFGKZKAX-HLRBRJAUSA-N
XLogP2.86
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.91
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride
CID 67718842
(2R)-2-amino-3-methyl-N-[(2R)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 11003677
benzyl (2S)-2-[2-[[(2S)-2-amino-4-phenylbutanoyl]amino]propanoylamino]-3-phenylpropanoate
CID 144576469
benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10699518
benzyl (2S)-2-[[(2S)-2-aminopropanoyl]amino]-3-(4-methoxyphenyl)propanoate
CID 130394596
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 11582709
2-[[2-[(2-amino-3-methylbutanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18232416
3-[(2-amino-3-methylbutanoyl)amino]-4-[(1-carboxy-2-phenylethyl)amino]-4-oxobutanoic acid
CID 18232283
(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylmethoxypropanoic acid
CID 71421898
(2R)-2-amino-3-methyl-N-(1-phenylpropan-2-yl)butanamide
CID 79012840
benzyl 3-phenyl-2-(phenylmethoxycarbonylamino)propanoate
CID 4283517
benzyl (2S)-2-[[(2S,3R)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoyl]amino]-3-phenylpropanoate
CID 92643262

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride (CID 139783706) is benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride is CC(C)[C@H](N)C(=O)N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
The InChIKey is IDUQQKZFGKZKAX-HLRBRJAUSA-N. The full InChI is InChI=1S/C21H26N2O3.ClH/c1-15(2)19(22)20(24)23-18(13-16-9-5-3-6-10-16)21(25)26-14-17-11-7-4-8-12-17;/h3-12,15,18-19H,13-14,22H2,1-2H3,(H,23,24);1H/t18-,19-;/m0./s1.
What are the key properties of benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride?
benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride has a molecular weight of 390.91 g/mol, XLogP of 2.86, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoate;hydrochloride is sourced from PubChem (CID 139783706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).