ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride

C16H26ClNO4 — CID 166438692

IUPACethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)[C@@H](O)CCCCOCc1ccccc1.Cl
InChIInChI=1S/C16H25NO4.ClH/c1-2-21-16(19)15(17)14(18)10-6-7-11-20-12-13-8-4-3-5-9-13;/h3-5,8-9,14-15,18H,2,6-7,10-12,17H2,1H3;1H/t14-,15-;/m0./s1
InChIKeySCTSQMJNYDEXLM-YYLIZZNMSA-N
MW331.84 g/mol
LogP2.05
Rot. Bonds10

About ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride

ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride (PubChem CID 166438692) has the molecular formula C16H26ClNO4 and a molecular weight of 331.84 g/mol. Its IUPAC name is ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride
PubChem CID166438692
Molecular FormulaC16H26ClNO4
Molecular Weight331.84 g/mol
Exact Mass331.16
IUPAC Nameethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride
SMILESCCOC(=O)[C@@H](N)[C@@H](O)CCCCOCc1ccccc1.Cl
InChIInChI=1S/C16H25NO4.ClH/c1-2-21-16(19)15(17)14(18)10-6-7-11-20-12-13-8-4-3-5-9-13;/h3-5,8-9,14-15,18H,2,6-7,10-12,17H2,1H3;1H/t14-,15-;/m0./s1
InChIKeySCTSQMJNYDEXLM-YYLIZZNMSA-N
XLogP2.05
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(betaR)-beta-Hydroxy-L-phenylalanine
CID 73562
O-benzyl-L-serine
CID 78457
DL-Phenylserine
CID 94134
(2S)-2-amino-3-[hydroxy-[(2R)-1-[(Z)-octadec-9-enoyl]oxy-3-phenylmethoxypropan-2-yl]oxyphosphoryl]oxypropanoic acid
CID 118584208
(2S,3R)-2-amino-3-(benzyloxy)butanoic acid
CID 6951054
O-Benzyl-D-serine
CID 112114
(4S)-4-amino-5-benzyloxy-5-oxo-pentanoic acid
CID 7009632
H-Ser(Bzl)-Ome,hcL
CID 44630138
rel-(betaS)-beta-Hydroxy-D-phenylalanine
CID 111178
(2S,4S)-4-(Benzyloxymethyl)glutamic Acid
CID 24905652
O-(Phenylmethyl)serine
CID 4573
O-Benzoylserine
CID 100155

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride?
The IUPAC name of ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride (CID 166438692) is ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride.
What is the SMILES notation for ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride?
The canonical SMILES for ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride is CCOC(=O)[C@@H](N)[C@@H](O)CCCCOCc1ccccc1.Cl.
What is the InChIKey of ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride?
The InChIKey is SCTSQMJNYDEXLM-YYLIZZNMSA-N. The full InChI is InChI=1S/C16H25NO4.ClH/c1-2-21-16(19)15(17)14(18)10-6-7-11-20-12-13-8-4-3-5-9-13;/h3-5,8-9,14-15,18H,2,6-7,10-12,17H2,1H3;1H/t14-,15-;/m0./s1.
What are the key properties of ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride?
ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride has a molecular weight of 331.84 g/mol, XLogP of 2.05, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-2-amino-3-hydroxy-7-phenylmethoxyheptanoate;hydrochloride is sourced from PubChem (CID 166438692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).