(2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide

C13H21N3O3 — CID 142601016

IUPAC(2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide
SMILESC#C[C@H](NC(=O)[C@H](C)NCCNC(=O)CC)C(C)=O
InChIInChI=1S/C13H21N3O3/c1-5-11(10(4)17)16-13(19)9(3)14-7-8-15-12(18)6-2/h1,9,11,14H,6-8H2,2-4H3,(H,15,18)(H,16,19)/t9-,11-/m0/s1
InChIKeyOWHCNLATIGBSRC-ONGXEEELSA-N
MW267.33 g/mol
LogP-0.80
Rot. Bonds8

About (2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide

(2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide (PubChem CID 142601016) has the molecular formula C13H21N3O3 and a molecular weight of 267.33 g/mol. Its IUPAC name is (2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide
PubChem CID142601016
Molecular FormulaC13H21N3O3
Molecular Weight267.33 g/mol
Exact Mass267.16
IUPAC Name(2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide
SMILESC#C[C@H](NC(=O)[C@H](C)NCCNC(=O)CC)C(C)=O
InChIInChI=1S/C13H21N3O3/c1-5-11(10(4)17)16-13(19)9(3)14-7-8-15-12(18)6-2/h1,9,11,14H,6-8H2,2-4H3,(H,15,18)(H,16,19)/t9-,11-/m0/s1
InChIKeyOWHCNLATIGBSRC-ONGXEEELSA-N
XLogP-0.80
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.33
LogP ≤ 5-0.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-acetamidoethylamino)-N-pentan-3-ylpropanamide
CID 43420238
3-methyl-4-oxo-4-[[2-oxo-2-[2-[[(2S)-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]propan-2-yl]amino]ethylamino]ethyl]amino]butanoic acid
CID 170450690
4-bromo-3-methyl-N-[2-(propanoylamino)ethyl]butanamide
CID 91498836
N-ethyl-2-(2-prop-2-ynylsulfanylethylamino)propanamide
CID 106428869
N-(5-methyl-6-oxoheptyl)propanamide
CID 76588295
2-(2-acetamidoethylamino)-N-(3-methylbutyl)propanamide
CID 43420237
N-(3-oxobutan-2-yl)propanamide
CID 22943760
tert-butyl N-[2-[[1-oxo-1-(propylamino)propan-2-yl]amino]ethyl]carbamate
CID 112688734
tert-butyl N-[2-[[1-(ethylamino)-1-oxopropan-2-yl]amino]ethyl]carbamate
CID 112688735
2-(2-aminoethylamino)-N-prop-2-ynylpropanamide
CID 62140900
3-[[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]propanoic acid
CID 43466719
N-ethyl-2-(prop-2-ynylamino)propanamide
CID 43086396

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide?
The IUPAC name of (2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide (CID 142601016) is (2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide.
What is the SMILES notation for (2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide?
The canonical SMILES for (2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide is C#C[C@H](NC(=O)[C@H](C)NCCNC(=O)CC)C(C)=O.
What is the InChIKey of (2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide?
The InChIKey is OWHCNLATIGBSRC-ONGXEEELSA-N. The full InChI is InChI=1S/C13H21N3O3/c1-5-11(10(4)17)16-13(19)9(3)14-7-8-15-12(18)6-2/h1,9,11,14H,6-8H2,2-4H3,(H,15,18)(H,16,19)/t9-,11-/m0/s1.
What are the key properties of (2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide?
(2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide has a molecular weight of 267.33 g/mol, XLogP of -0.80, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3S)-4-oxopent-1-yn-3-yl]-2-[2-(propanoylamino)ethylamino]propanamide is sourced from PubChem (CID 142601016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).