(2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid

C16H24N2O4 — CID 118495742

IUPAC(2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid
SMILESCCN[C@@](CCCCN)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O4/c1-2-18-16(14(19)20,10-6-7-11-17)15(21)22-12-13-8-4-3-5-9-13/h3-5,8-9,18H,2,6-7,10-12,17H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyGZDUFVCWKQREMG-INIZCTEOSA-N
MW308.38 g/mol
LogP1.29
Rot. Bonds10

About (2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid

(2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid (PubChem CID 118495742) has the molecular formula C16H24N2O4 and a molecular weight of 308.38 g/mol. Its IUPAC name is (2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid
PubChem CID118495742
Molecular FormulaC16H24N2O4
Molecular Weight308.38 g/mol
Exact Mass308.17
IUPAC Name(2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid
SMILESCCN[C@@](CCCCN)(C(=O)O)C(=O)OCc1ccccc1
InChIInChI=1S/C16H24N2O4/c1-2-18-16(14(19)20,10-6-7-11-17)15(21)22-12-13-8-4-3-5-9-13/h3-5,8-9,18H,2,6-7,10-12,17H2,1H3,(H,19,20)/t16-/m0/s1
InChIKeyGZDUFVCWKQREMG-INIZCTEOSA-N
XLogP1.29
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.38
LogP ≤ 51.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dibenzyl 2-hexyl-2-nonylpropanedioate
CID 70122186
2-methyl-2-phenylmethoxycarbonylundecanoic acid
CID 150503047
3-O-benzyl 1-O-(4-nitrophenyl) (2R)-2-(4-aminobutyl)-2-(phenylmethoxycarbonylamino)propanedioate
CID 57261007
(2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid
CID 57307471
3-O-benzyl 1-O-methyl 2,2-dibutylpropanedioate
CID 174832525
benzyl 2,5-diamino-2-(difluoromethyl)pentanoate
CID 11161597
benzyl 2-(ethylamino)-2,2-dipyridin-2-ylacetate
CID 54036342
2-butoxycarbonyl-2-hydrazinyl-4-oxo-4-phenylmethoxybutanoic acid
CID 174375535
benzyl 2-amino-2-methylpentanoate
CID 61276990
dibenzyl 2-(10-iododecyl)-2-methylpropanedioate
CID 10962778
3-O-benzyl 1-O-ethyl 2,2-dibutylpropanedioate
CID 174832526
benzyl 2-ethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 19011458

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid?
The IUPAC name of (2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid (CID 118495742) is (2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid is CCN[C@@](CCCCN)(C(=O)O)C(=O)OCc1ccccc1.
What is the InChIKey of (2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid?
The InChIKey is GZDUFVCWKQREMG-INIZCTEOSA-N. The full InChI is InChI=1S/C16H24N2O4/c1-2-18-16(14(19)20,10-6-7-11-17)15(21)22-12-13-8-4-3-5-9-13/h3-5,8-9,18H,2,6-7,10-12,17H2,1H3,(H,19,20)/t16-/m0/s1.
What are the key properties of (2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid?
(2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid has a molecular weight of 308.38 g/mol, XLogP of 1.29, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid is sourced from PubChem (CID 118495742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).