(2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide

C12H22N2O2 — CID 157046634

IUPAC(2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide
SMILESC=C(CCC)N[C@@H](C)C(=O)N[C@H](C)C(C)=O
InChIInChI=1S/C12H22N2O2/c1-6-7-8(2)13-10(4)12(16)14-9(3)11(5)15/h9-10,13H,2,6-7H2,1,3-5H3,(H,14,16)/t9-,10+/m1/s1
InChIKeyKTAIGWHUYXAWOR-ZJUUUORDSA-N
MW226.32 g/mol
LogP1.37
Rot. Bonds7

About (2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide

(2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide (PubChem CID 157046634) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is (2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide
PubChem CID157046634
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Name(2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide
SMILESC=C(CCC)N[C@@H](C)C(=O)N[C@H](C)C(C)=O
InChIInChI=1S/C12H22N2O2/c1-6-7-8(2)13-10(4)12(16)14-9(3)11(5)15/h9-10,13H,2,6-7H2,1,3-5H3,(H,14,16)/t9-,10+/m1/s1
InChIKeyKTAIGWHUYXAWOR-ZJUUUORDSA-N
XLogP1.37
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(6-methylidenepiperidin-3-yl)-2-oxopropanamide
CID 20632774
N-methyl-2-(propanoylamino)pent-4-enamide
CID 22926605
2-acetamido-N-[(2S)-4-oxopentan-2-yl]pent-4-enamide
CID 58637781
2-acetamido-N-[(2R)-4-oxopentan-2-yl]pent-4-enamide
CID 58637803
2-[[(3S)-3-amino-5-methylhex-1-en-2-yl]amino]-N-(2-oxopropyl)acetamide
CID 89028843
N-(3-methyl-2-oxobut-3-enyl)-2-[[2-oxo-3-(prop-1-en-2-ylamino)propyl]amino]acetamide
CID 90191313
N-[2-[butanoyl-[2-(pent-1-en-2-ylamino)ethyl]amino]ethyl]butanamide
CID 90209279
(2S,5S,8S)-2,5,8-trimethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione
CID 90429235
(2S,5S,8S)-1,2,5,8-tetramethyl-9-methylidene-1,4,7,10-tetrazacyclotridecane-3,6-dione
CID 90429238
N-[(2S)-3-[methyl-[(2R)-4-oxopentan-2-yl]amino]but-3-en-2-yl]acetamide
CID 118532169
(2S)-2-(2-methylidenepyrrolidin-1-yl)-N-propan-2-ylbutanamide
CID 118545272
N-(4-aminopent-4-enyl)propanamide
CID 126589543

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide?
The IUPAC name of (2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide (CID 157046634) is (2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide.
What is the SMILES notation for (2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide?
The canonical SMILES for (2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide is C=C(CCC)N[C@@H](C)C(=O)N[C@H](C)C(C)=O.
What is the InChIKey of (2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide?
The InChIKey is KTAIGWHUYXAWOR-ZJUUUORDSA-N. The full InChI is InChI=1S/C12H22N2O2/c1-6-7-8(2)13-10(4)12(16)14-9(3)11(5)15/h9-10,13H,2,6-7H2,1,3-5H3,(H,14,16)/t9-,10+/m1/s1.
What are the key properties of (2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide?
(2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide has a molecular weight of 226.32 g/mol, XLogP of 1.37, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-3-oxobutan-2-yl]-2-(pent-1-en-2-ylamino)propanamide is sourced from PubChem (CID 157046634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).