methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride

C18H26ClNO4 — CID 159806245

IUPACmethyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride
SMILESCOC(=O)C(O)C(CC(=O)[C@@H](N)CC1CC1)Cc1ccccc1.Cl
InChIInChI=1S/C18H25NO4.ClH/c1-23-18(22)17(21)14(9-12-5-3-2-4-6-12)11-16(20)15(19)10-13-7-8-13;/h2-6,13-15,17,21H,7-11,19H2,1H3;1H/t14?,15-,17?;/m0./s1
InChIKeyAINFTCATLDWJIG-NOIZXCMOSA-N
MW355.86 g/mol
LogP1.89
Rot. Bonds9

About methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride

methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride (PubChem CID 159806245) has the molecular formula C18H26ClNO4 and a molecular weight of 355.86 g/mol. Its IUPAC name is methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride
PubChem CID159806245
Molecular FormulaC18H26ClNO4
Molecular Weight355.86 g/mol
Exact Mass355.16
IUPAC Namemethyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride
SMILESCOC(=O)C(O)C(CC(=O)[C@@H](N)CC1CC1)Cc1ccccc1.Cl
InChIInChI=1S/C18H25NO4.ClH/c1-23-18(22)17(21)14(9-12-5-3-2-4-6-12)11-16(20)15(19)10-13-7-8-13;/h2-6,13-15,17,21H,7-11,19H2,1H3;1H/t14?,15-,17?;/m0./s1
InChIKeyAINFTCATLDWJIG-NOIZXCMOSA-N
XLogP1.89
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.86
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride with MolForge

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Related Compounds

methyl 3-[[(2S)-2-amino-3-cyclopropylpropanoyl]amino]-2-hydroxy-4-phenylbutanoate
CID 146222506
methyl 2-amino-3-phenylpropanoate;dihydrochloride
CID 174427349
methyl (3S)-2,3-dihydroxy-4-phenylbutanoate
CID 129084711
methyl 4-cyclopropyl-2-hydroxy-3-(phenylmethoxycarbonylamino)butanoate
CID 67247253
(2S)-2-amino-N-benzyl-3-cyclopropylpropanamide
CID 130520932
methyl 2-amino-3-cyclopropylpropanoate;hydrochloride
CID 66593108
benzyl 4-[(2R)-2-amino-3-methoxy-3-oxopropyl]piperidine-1-carboxylate
CID 155904176
(2S)-2-amino-N-(1-cyclopropylpropan-2-yl)-3-phenylpropanamide
CID 78955758
ethanol;methyl 2-amino-3-phenylpropanoate;hydrochloride
CID 174956794
(2S)-2-amino-3-phenylpropanoic acid;methyl (2S)-2-amino-3-phenylpropanoate;hydrochloride
CID 70629808
methyl 2-hydroxy-3-(methylamino)-4-phenylbutanoate
CID 20669273
2-amino-N-(4-ethylcyclohexyl)-3-phenylpropanamide
CID 61470376

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride?
The IUPAC name of methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride (CID 159806245) is methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride.
What is the SMILES notation for methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride?
The canonical SMILES for methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride is COC(=O)C(O)C(CC(=O)[C@@H](N)CC1CC1)Cc1ccccc1.Cl.
What is the InChIKey of methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride?
The InChIKey is AINFTCATLDWJIG-NOIZXCMOSA-N. The full InChI is InChI=1S/C18H25NO4.ClH/c1-23-18(22)17(21)14(9-12-5-3-2-4-6-12)11-16(20)15(19)10-13-7-8-13;/h2-6,13-15,17,21H,7-11,19H2,1H3;1H/t14?,15-,17?;/m0./s1.
What are the key properties of methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride?
methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride has a molecular weight of 355.86 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-6-amino-3-benzyl-7-cyclopropyl-2-hydroxy-5-oxoheptanoate;hydrochloride is sourced from PubChem (CID 159806245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).