2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid

C13H23N3O5 — CID 119198365

IUPAC2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C13H23N3O5/c1-9(2)16(8-13(20)21)12(19)5-4-11(18)15-7-6-14-10(3)17/h9H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)
InChIKeyQGWRKUXVJATVDU-UHFFFAOYSA-N
MW301.34 g/mol
LogP-0.66
Rot. Bonds9

About 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid

2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid (PubChem CID 119198365) has the molecular formula C13H23N3O5 and a molecular weight of 301.34 g/mol. Its IUPAC name is 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
PubChem CID119198365
Molecular FormulaC13H23N3O5
Molecular Weight301.34 g/mol
Exact Mass301.16
IUPAC Name2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid
SMILESCC(=O)NCCNC(=O)CCC(=O)N(CC(=O)O)C(C)C
InChIInChI=1S/C13H23N3O5/c1-9(2)16(8-13(20)21)12(19)5-4-11(18)15-7-6-14-10(3)17/h9H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,20,21)
InChIKeyQGWRKUXVJATVDU-UHFFFAOYSA-N
XLogP-0.66
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 5-0.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[(2-acetamidoacetyl)amino]acetyl]-propan-2-ylamino]acetic acid
CID 119198762
3-[3-acetamidopropanoyl(propan-2-yl)amino]propanoic acid
CID 60832281
2-[propan-2-yl-[3-(propan-2-ylamino)propanoyl]amino]acetic acid
CID 61162403
3-[6-acetamidohexanoyl(propan-2-yl)amino]propanoic acid
CID 60831935
2-[3-methoxypropanoyl(propan-2-yl)amino]acetic acid
CID 62590585
ethyl 2-[6-acetamidohexanoyl(propan-2-yl)amino]acetate
CID 61022176
2-(3-acetamidopropanoylamino)ethylcarbamic acid
CID 19805641
2-[2-acetamidoethyl(butan-2-yl)amino]acetic acid
CID 60832957
(2R)-2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 92928341
6-acetamido-N-(2-hydroxyethyl)-N-propan-2-ylhexanamide
CID 43573628
2-[4-ethoxybutanoyl(propan-2-yl)amino]acetic acid
CID 78980705
2-[3-(2-methoxyethoxy)propanoyl-propan-2-ylamino]acetic acid
CID 119198563

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid?
The IUPAC name of 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid (CID 119198365) is 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid is CC(=O)NCCNC(=O)CCC(=O)N(CC(=O)O)C(C)C.
What is the InChIKey of 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid?
The InChIKey is QGWRKUXVJATVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-9(2)16(8-13(20)21)12(19)5-4-11(18)15-7-6-14-10(3)17/h9H,4-8H2,1-3H3,(H,14,17)(H,15,18)(H,20,21).
What are the key properties of 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid?
2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid has a molecular weight of 301.34 g/mol, XLogP of -0.66, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2-acetamidoethylamino)-4-oxobutanoyl]-propan-2-ylamino]acetic acid is sourced from PubChem (CID 119198365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).