(2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid

C16H28N2O5 — CID 57031528

IUPAC(2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid
SMILESCCOC(=O)[C@@](CCCCN)(NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C16H28N2O5/c1-2-23-15(22)16(14(20)21,10-6-7-11-17)18-13(19)12-8-4-3-5-9-12/h12H,2-11,17H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1
InChIKeySUKUIMXNKBBOQJ-INIZCTEOSA-N
MW328.41 g/mol
LogP1.20
Rot. Bonds9

About (2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid

(2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid (PubChem CID 57031528) has the molecular formula C16H28N2O5 and a molecular weight of 328.41 g/mol. Its IUPAC name is (2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid.

Molecular Properties

Compound Name(2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid
PubChem CID57031528
Molecular FormulaC16H28N2O5
Molecular Weight328.41 g/mol
Exact Mass328.20
IUPAC Name(2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid
SMILESCCOC(=O)[C@@](CCCCN)(NC(=O)C1CCCCC1)C(=O)O
InChIInChI=1S/C16H28N2O5/c1-2-23-15(22)16(14(20)21,10-6-7-11-17)18-13(19)12-8-4-3-5-9-12/h12H,2-11,17H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1
InChIKeySUKUIMXNKBBOQJ-INIZCTEOSA-N
XLogP1.20
TPSA118.72 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.20
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

(2R)-6-amino-2-(but-2-enoylamino)-2-(cyclohexanecarbonyl)hexanoic acid
CID 57045419
3-(cyclooctanecarbonylamino)-3-ethylpentanoic acid
CID 120532492
N-(1-amino-2-methylbutan-2-yl)cycloheptanecarboxamide
CID 64551753
(2R)-6-amino-2-benzoyl-2-(ethoxycarbonylamino)hexanoic acid
CID 57307471
(2S)-6-amino-2-(ethylamino)-2-phenylmethoxycarbonylhexanoic acid
CID 118495742
N-methoxycyclopentanecarboxamide
CID 59130435
N-(3-aminopropyl)cyclohexanecarboxamide
CID 24699018
2-cycloheptyl-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 103973885
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]cyclohexanecarboxamide
CID 59903021
N-tert-butylcyclooctanecarboxamide
CID 65022804
4-(cyclooctanecarbonylamino)-2,2-dimethylbutanoic acid
CID 114285462
(2S)-6-amino-2-(cyclohexanecarbonylamino)hexanoic acid
CID 22838737

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid?
The IUPAC name of (2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid (CID 57031528) is (2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid.
What is the SMILES notation for (2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid?
The canonical SMILES for (2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid is CCOC(=O)[C@@](CCCCN)(NC(=O)C1CCCCC1)C(=O)O.
What is the InChIKey of (2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid?
The InChIKey is SUKUIMXNKBBOQJ-INIZCTEOSA-N. The full InChI is InChI=1S/C16H28N2O5/c1-2-23-15(22)16(14(20)21,10-6-7-11-17)18-13(19)12-8-4-3-5-9-12/h12H,2-11,17H2,1H3,(H,18,19)(H,20,21)/t16-/m0/s1.
What are the key properties of (2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid?
(2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid has a molecular weight of 328.41 g/mol, XLogP of 1.20, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-amino-2-(cyclohexanecarbonylamino)-2-ethoxycarbonylhexanoic acid is sourced from PubChem (CID 57031528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).