(2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid

C18H33N3O4 — CID 120615595

IUPAC(2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CC1CCCN(C(=O)NCC(C)C)C1)C(=O)O
InChIInChI=1S/C18H33N3O4/c1-4-5-8-15(17(23)24)20-16(22)10-14-7-6-9-21(12-14)18(25)19-11-13(2)3/h13-15H,4-12H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)/t14?,15-/m0/s1
InChIKeyQXRRJNQZAWKUDJ-LOACHALJSA-N
MW355.48 g/mol
LogP2.21
Rot. Bonds9

About (2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid

(2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid (PubChem CID 120615595) has the molecular formula C18H33N3O4 and a molecular weight of 355.48 g/mol. Its IUPAC name is (2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid
PubChem CID120615595
Molecular FormulaC18H33N3O4
Molecular Weight355.48 g/mol
Exact Mass355.25
IUPAC Name(2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid
SMILESCCCC[C@H](NC(=O)CC1CCCN(C(=O)NCC(C)C)C1)C(=O)O
InChIInChI=1S/C18H33N3O4/c1-4-5-8-15(17(23)24)20-16(22)10-14-7-6-9-21(12-14)18(25)19-11-13(2)3/h13-15H,4-12H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)/t14?,15-/m0/s1
InChIKeyQXRRJNQZAWKUDJ-LOACHALJSA-N
XLogP2.21
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid with MolForge

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Related Compounds

3-[2-[[(2S)-1-aminopropan-2-yl]amino]-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 120507437
2-[(2-cyclopentylacetyl)amino]hexanoic acid
CID 60657212
3-[2-[(2-amino-1-cyclopropylethyl)amino]-2-oxoethyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 119617925
2-[(2-cyclopropylacetyl)amino]hexanoic acid
CID 43469695
2-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 106587981
2-[1-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]cyclobutyl]acetic acid
CID 119217371
N-(2-methylpropyl)-3-[2-oxo-2-(piperidin-3-ylmethylamino)ethyl]piperidine-1-carboxamide
CID 119464761
2-chloro-4-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]benzoic acid
CID 119178936
(3S,4S)-4-methyl-1-[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]pyrrolidine-3-carboxylic acid
CID 120952869
2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]-propan-2-ylamino]acetic acid
CID 119198157
3-[(2-methylpropanoylamino)methyl]-N-(2-methylpropyl)piperidine-1-carboxamide
CID 71840428
(2S)-2-[(3-ethylpiperidine-1-carbonyl)amino]-4-methylpentanoic acid
CID 61203541

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid?
The IUPAC name of (2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid (CID 120615595) is (2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid.
What is the SMILES notation for (2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid?
The canonical SMILES for (2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid is CCCC[C@H](NC(=O)CC1CCCN(C(=O)NCC(C)C)C1)C(=O)O.
What is the InChIKey of (2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid?
The InChIKey is QXRRJNQZAWKUDJ-LOACHALJSA-N. The full InChI is InChI=1S/C18H33N3O4/c1-4-5-8-15(17(23)24)20-16(22)10-14-7-6-9-21(12-14)18(25)19-11-13(2)3/h13-15H,4-12H2,1-3H3,(H,19,25)(H,20,22)(H,23,24)/t14?,15-/m0/s1.
What are the key properties of (2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid?
(2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid has a molecular weight of 355.48 g/mol, XLogP of 2.21, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]acetyl]amino]hexanoic acid is sourced from PubChem (CID 120615595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).