(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid

C20H31NO4 — CID 56615975

IUPAC(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
SMILESCCCCCCCC[C@H](N[C@@H](C)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H31NO4/c1-3-4-5-6-7-11-14-18(21-16(2)19(22)23)20(24)25-15-17-12-9-8-10-13-17/h8-10,12-13,16,18,21H,3-7,11,14-15H2,1-2H3,(H,22,23)/t16-,18-/m0/s1
InChIKeyCLONJLCAAVFZIW-WMZOPIPTSA-N
MW349.47 g/mol
LogP3.91
Rot. Bonds13

About (2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid

(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid (PubChem CID 56615975) has the molecular formula C20H31NO4 and a molecular weight of 349.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
PubChem CID56615975
Molecular FormulaC20H31NO4
Molecular Weight349.47 g/mol
Exact Mass349.23
IUPAC Name(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid
SMILESCCCCCCCC[C@H](N[C@@H](C)C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C20H31NO4/c1-3-4-5-6-7-11-14-18(21-16(2)19(22)23)20(24)25-15-17-12-9-8-10-13-17/h8-10,12-13,16,18,21H,3-7,11,14-15H2,1-2H3,(H,22,23)/t16-,18-/m0/s1
InChIKeyCLONJLCAAVFZIW-WMZOPIPTSA-N
XLogP3.91
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.47
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid with MolForge

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Related Compounds

ethyl 2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]octanoate
CID 14514518
benzyl 2,5-dimethyltetradecanoate
CID 177381525
ethyl (2S)-2-[[(2R)-1-oxo-1-phenylmethoxypropan-2-yl]amino]pentanoate
CID 69028409
benzyl (2R,3S)-3-hydroxy-2-methylundecanoate
CID 101265644
2-[[(2S)-1,4-dioxo-1,4-bis(phenylmethoxy)butan-2-yl]amino]propanoic acid
CID 67659703
ethyl (2R)-2-[[(2S)-1-oxo-1-phenylmethoxypropan-2-yl]amino]-4-phenylbutanoate
CID 13345970
benzyl 2-decyldodecanoate
CID 129279401
(2S)-2-[[(2S)-1-ethoxy-1-oxo-7-(1-phenylmethoxycarbonylpiperidin-4-yl)heptan-2-yl]amino]propanoic acid
CID 15927636
benzyl 2-hydroxydecanoate
CID 139390218
benzyl (2S)-6-amino-2-(icosanoylamino)hexanoate
CID 139764013
benzyl 2-propyldecanoate
CID 175305414
2-methyl-3-phenylmethoxycarbonylheptanoic acid
CID 140595868

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid (CID 56615975) is (2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid is CCCCCCCC[C@H](N[C@@H](C)C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid?
The InChIKey is CLONJLCAAVFZIW-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H31NO4/c1-3-4-5-6-7-11-14-18(21-16(2)19(22)23)20(24)25-15-17-12-9-8-10-13-17/h8-10,12-13,16,18,21H,3-7,11,14-15H2,1-2H3,(H,22,23)/t16-,18-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid?
(2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid has a molecular weight of 349.47 g/mol, XLogP of 3.91, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-1-oxo-1-phenylmethoxydecan-2-yl]amino]propanoic acid is sourced from PubChem (CID 56615975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).