(2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide

C14H23N3O3 — CID 170744863

IUPAC(2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide
SMILESC#C[C@H](NC(=O)[C@@H](NC(=O)CC)C(C)C)C(=O)NCC
InChIInChI=1S/C14H23N3O3/c1-6-10(13(19)15-8-3)16-14(20)12(9(4)5)17-11(18)7-2/h1,9-10,12H,7-8H2,2-5H3,(H,15,19)(H,16,20)(H,17,18)/t10-,12-/m0/s1
InChIKeyXKGJLQRUJYSOLA-JQWIXIFHSA-N
MW281.36 g/mol
LogP-0.21
Rot. Bonds7

About (2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide

(2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide (PubChem CID 170744863) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide
PubChem CID170744863
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name(2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide
SMILESC#C[C@H](NC(=O)[C@@H](NC(=O)CC)C(C)C)C(=O)NCC
InChIInChI=1S/C14H23N3O3/c1-6-10(13(19)15-8-3)16-14(20)12(9(4)5)17-11(18)7-2/h1,9-10,12H,7-8H2,2-5H3,(H,15,19)(H,16,20)(H,17,18)/t10-,12-/m0/s1
InChIKeyXKGJLQRUJYSOLA-JQWIXIFHSA-N
XLogP-0.21
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 5-0.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide with MolForge

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Related Compounds

N-[(2S)-4,4-dimethyl-3-oxopentan-2-yl]-3-methyl-2-(propanoylamino)butanamide
CID 146263980
(2S)-3-methyl-2-(propanoylamino)butanamide
CID 90831361
3-methyl-2-(propanoylamino)butanamide
CID 22574980
N-ethyl-2-methylpropanamide;methane;N-propan-2-ylpropanamide
CID 160804032
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
2-[[(2S)-2-aminopropanoyl]amino]-N-ethyl-3-methylbutanamide;azane;ethane
CID 143299850
(2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide
CID 142601016
N-(2,5,5-trimethyl-4-oxohexan-3-yl)propanamide
CID 126543294
3-hydroxy-2-(propanoylamino)-N-propan-2-ylbutanamide
CID 142455323
(2S)-2-[(2-aminoacetyl)amino]-3-methyl-N-propylbutanamide
CID 141214116
N-ethyl-2-(prop-2-ynylamino)propanamide
CID 43086396
acetylene;N-ethylpropanamide
CID 143477358

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide?
The IUPAC name of (2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide (CID 170744863) is (2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide.
What is the SMILES notation for (2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide?
The canonical SMILES for (2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide is C#C[C@H](NC(=O)[C@@H](NC(=O)CC)C(C)C)C(=O)NCC.
What is the InChIKey of (2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide?
The InChIKey is XKGJLQRUJYSOLA-JQWIXIFHSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-6-10(13(19)15-8-3)16-14(20)12(9(4)5)17-11(18)7-2/h1,9-10,12H,7-8H2,2-5H3,(H,15,19)(H,16,20)(H,17,18)/t10-,12-/m0/s1.
What are the key properties of (2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide?
(2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide has a molecular weight of 281.36 g/mol, XLogP of -0.21, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-1-(ethylamino)-1-oxobut-3-yn-2-yl]-3-methyl-2-(propanoylamino)butanamide is sourced from PubChem (CID 170744863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).