(3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid

C18H29NO4 — CID 141386150

IUPAC(3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid
SMILESCCC[C@H](N[C@@H](C)c1ccccc1)C(OCC)(OCC)C(=O)O
InChIInChI=1S/C18H29NO4/c1-5-11-16(18(17(20)21,22-6-2)23-7-3)19-14(4)15-12-9-8-10-13-15/h8-10,12-14,16,19H,5-7,11H2,1-4H3,(H,20,21)/t14-,16-/m0/s1
InChIKeyHZQLZWBZONGYDY-HOCLYGCPSA-N
MW323.43 g/mol
LogP3.36
Rot. Bonds11

About (3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid

(3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid (PubChem CID 141386150) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is (3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid.

Molecular Properties

Compound Name(3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid
PubChem CID141386150
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC Name(3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid
SMILESCCC[C@H](N[C@@H](C)c1ccccc1)C(OCC)(OCC)C(=O)O
InChIInChI=1S/C18H29NO4/c1-5-11-16(18(17(20)21,22-6-2)23-7-3)19-14(4)15-12-9-8-10-13-15/h8-10,12-14,16,19H,5-7,11H2,1-4H3,(H,20,21)/t14-,16-/m0/s1
InChIKeyHZQLZWBZONGYDY-HOCLYGCPSA-N
XLogP3.36
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoate
CID 118194616
ethyl (2S)-2-[[(1S)-1-phenylethyl]amino]butanoate
CID 101344394
N-pentan-2-yl-2-[[(1R)-1-phenylethyl]amino]propanamide
CID 78948251
ethyl 3-phenyl-3-(1-phenylethylamino)propanoate
CID 76738630
ethyl N-[[(1S)-1-phenylethyl]amino]carbamate
CID 76967986
2-ethoxy-2-methyl-3,3-diphenylpropanoic acid
CID 115590588
ethyl (2R,3R)-3-[[(1R)-1-phenylethyl]amino]-2-phenylselanylbutanoate
CID 101397119
N-pentan-2-yl-2-(1-phenylethylamino)acetamide
CID 60684136
N-(1-phenylethyl)hexan-2-amine
CID 43755937
3-[[(1S)-1-phenylethyl]amino]butanoic acid
CID 63868252
ethyl 3-(4-hydroxyphenyl)-2-(1-phenylethylamino)propanoate
CID 18692564
N-(2,2,2-triethoxy-1-phenylethyl)acetamide
CID 10968440

Frequently Asked Questions

What is the IUPAC name of (3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid?
The IUPAC name of (3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid (CID 141386150) is (3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid.
What is the SMILES notation for (3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid?
The canonical SMILES for (3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid is CCC[C@H](N[C@@H](C)c1ccccc1)C(OCC)(OCC)C(=O)O.
What is the InChIKey of (3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid?
The InChIKey is HZQLZWBZONGYDY-HOCLYGCPSA-N. The full InChI is InChI=1S/C18H29NO4/c1-5-11-16(18(17(20)21,22-6-2)23-7-3)19-14(4)15-12-9-8-10-13-15/h8-10,12-14,16,19H,5-7,11H2,1-4H3,(H,20,21)/t14-,16-/m0/s1.
What are the key properties of (3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid?
(3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid has a molecular weight of 323.43 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2,2-diethoxy-3-[[(1S)-1-phenylethyl]amino]hexanoic acid is sourced from PubChem (CID 141386150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).