(2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide

C16H31N3O3 — CID 142590934

IUPAC(2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide
SMILESCCCCC(CC)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C16H31N3O3/c1-6-8-9-14(7-2)10-17-15(21)11(3)19-16(22)12(4)18-13(5)20/h11-12,14H,6-10H2,1-5H3,(H,17,21)(H,18,20)(H,19,22)/t11-,12-,14?/m0/s1
InChIKeyIJGQAUNOVRJMLY-VHBIQUBJSA-N
MW313.44 g/mol
LogP1.35
Rot. Bonds10

About (2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide

(2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide (PubChem CID 142590934) has the molecular formula C16H31N3O3 and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide
PubChem CID142590934
Molecular FormulaC16H31N3O3
Molecular Weight313.44 g/mol
Exact Mass313.24
IUPAC Name(2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide
SMILESCCCCC(CC)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O
InChIInChI=1S/C16H31N3O3/c1-6-8-9-14(7-2)10-17-15(21)11(3)19-16(22)12(4)18-13(5)20/h11-12,14H,6-10H2,1-5H3,(H,17,21)(H,18,20)(H,19,22)/t11-,12-,14?/m0/s1
InChIKeyIJGQAUNOVRJMLY-VHBIQUBJSA-N
XLogP1.35
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.44
LogP ≤ 51.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-acetamido-N-(2-ethylhexyl)propanamide
CID 156690182
(2S)-2-acetamido-N-(2-hexyldecyl)propanamide
CID 156690178
2-bromo-N-(2-ethylhexyl)propanamide
CID 82109337
N-(2-ethylhexyl)acetamide;fluoromethane
CID 145149425
1-(2-ethylhexyl)-3-propan-2-ylurea
CID 78858171
2-bromo-N-(2-ethylhexyl)butanamide
CID 62854370
N-[2-(2-ethylhexylamino)ethyl]acetamide
CID 60683101
2-(2-acetamidopropanoylamino)hexanoic acid
CID 43469646
2-acetamido-N-(4-methylpentyl)propanamide
CID 134023295
calcium;N-(2-ethylhexyl)-3-oxobutanamide;hydride
CID 173102099
2-acetamido-N-(2-hydroxypropyl)propanamide
CID 43392742
(2S)-2-acetamido-N-[(2S)-1-oxo-1-(2-sulfanylethylamino)propan-2-yl]propanamide
CID 102305580

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide?
The IUPAC name of (2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide (CID 142590934) is (2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide is CCCCC(CC)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(C)=O.
What is the InChIKey of (2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide?
The InChIKey is IJGQAUNOVRJMLY-VHBIQUBJSA-N. The full InChI is InChI=1S/C16H31N3O3/c1-6-8-9-14(7-2)10-17-15(21)11(3)19-16(22)12(4)18-13(5)20/h11-12,14H,6-10H2,1-5H3,(H,17,21)(H,18,20)(H,19,22)/t11-,12-,14?/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide?
(2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide has a molecular weight of 313.44 g/mol, XLogP of 1.35, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[(2S)-1-(2-ethylhexylamino)-1-oxopropan-2-yl]propanamide is sourced from PubChem (CID 142590934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).