benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride

C18H26ClN3O4 — CID 86588489

IUPACbenzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride
SMILESCC(=O)N[C@@H](CNC(=O)[C@@H]1CCCNC1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C18H25N3O4.ClH/c1-13(22)21-16(11-20-17(23)15-8-5-9-19-10-15)18(24)25-12-14-6-3-2-4-7-14;/h2-4,6-7,15-16,19H,5,8-12H2,1H3,(H,20,23)(H,21,22);1H/t15-,16+;/m1./s1
InChIKeyOZFGZIUGJAZFSZ-RCPFAERMSA-N
MW383.88 g/mol
LogP0.77
Rot. Bonds7

About benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride

benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride (PubChem CID 86588489) has the molecular formula C18H26ClN3O4 and a molecular weight of 383.88 g/mol. Its IUPAC name is benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride.

Molecular Properties

Compound Namebenzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride
PubChem CID86588489
Molecular FormulaC18H26ClN3O4
Molecular Weight383.88 g/mol
Exact Mass383.16
IUPAC Namebenzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride
SMILESCC(=O)N[C@@H](CNC(=O)[C@@H]1CCCNC1)C(=O)OCc1ccccc1.Cl
InChIInChI=1S/C18H25N3O4.ClH/c1-13(22)21-16(11-20-17(23)15-8-5-9-19-10-15)18(24)25-12-14-6-3-2-4-7-14;/h2-4,6-7,15-16,19H,5,8-12H2,1H3,(H,20,23)(H,21,22);1H/t15-,16+;/m1./s1
InChIKeyOZFGZIUGJAZFSZ-RCPFAERMSA-N
XLogP0.77
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 50.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-hydroxy-3-phenylpropyl)piperidine-3-carboxamide;hydrochloride
CID 119317160
N-(1-phenylmethoxypropan-2-yl)piperidine-3-carboxamide
CID 119335297
(2R)-3-phenyl-2-[[(3S)-piperidine-3-carbonyl]amino]propanoic acid
CID 104902032
N-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxamide;hydrochloride
CID 119283165
N-[1-(benzylamino)-1-oxopropan-2-yl]piperidine-3-carboxamide;hydrochloride
CID 119304562
dibenzyl 2,3-dihydroxybutanedioate;N-[(3R)-piperidin-3-yl]acetamide
CID 90003955
propan-2-yl 2-methyl-3-(piperidine-3-carbonylamino)propanoate;hydrochloride
CID 119338471
N-(3-methyl-2-phenylbutyl)piperidine-3-carboxamide
CID 119294119
N-(2-methyl-3-phenylmethoxypropyl)pyrrolidine-3-carboxamide
CID 119750683
(3S)-N-(1-hydroxy-3-phenylpropan-2-yl)piperidine-3-carboxamide
CID 81141325
(3R)-N-(1-hydroxy-3-phenylpropan-2-yl)piperidine-3-carboxamide
CID 81141485
N-[[4-(phenoxymethyl)phenyl]methyl]piperidine-3-carboxamide
CID 119286636

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride?
The IUPAC name of benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride (CID 86588489) is benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride.
What is the SMILES notation for benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride?
The canonical SMILES for benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride is CC(=O)N[C@@H](CNC(=O)[C@@H]1CCCNC1)C(=O)OCc1ccccc1.Cl.
What is the InChIKey of benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride?
The InChIKey is OZFGZIUGJAZFSZ-RCPFAERMSA-N. The full InChI is InChI=1S/C18H25N3O4.ClH/c1-13(22)21-16(11-20-17(23)15-8-5-9-19-10-15)18(24)25-12-14-6-3-2-4-7-14;/h2-4,6-7,15-16,19H,5,8-12H2,1H3,(H,20,23)(H,21,22);1H/t15-,16+;/m1./s1.
What are the key properties of benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride?
benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride has a molecular weight of 383.88 g/mol, XLogP of 0.77, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-acetamido-3-[[(3R)-piperidine-3-carbonyl]amino]propanoate;hydrochloride is sourced from PubChem (CID 86588489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).