2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid

C15H26N4O4 — CID 123935266

IUPAC2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid
SMILES[H]/N=C(\C)C(C(=O)NC(C(=O)NC(C)C(=O)O)C(C)(C)C)/C(C)=N/[H]
InChIInChI=1S/C15H26N4O4/c1-7(16)10(8(2)17)12(20)19-11(15(4,5)6)13(21)18-9(3)14(22)23/h9-11,16-17H,1-6H3,(H,18,21)(H,19,20)(H,22,23)/b16-7+,17-8+
InChIKeyGIVKSDWQGRSGLD-GDWCLCACSA-N
MW326.40 g/mol
LogP0.80
Rot. Bonds7

About 2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid

2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid (PubChem CID 123935266) has the molecular formula C15H26N4O4 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid
PubChem CID123935266
Molecular FormulaC15H26N4O4
Molecular Weight326.40 g/mol
Exact Mass326.20
IUPAC Name2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid
SMILES[H]/N=C(\C)C(C(=O)NC(C(=O)NC(C)C(=O)O)C(C)(C)C)/C(C)=N/[H]
InChIInChI=1S/C15H26N4O4/c1-7(16)10(8(2)17)12(20)19-11(15(4,5)6)13(21)18-9(3)14(22)23/h9-11,16-17H,1-6H3,(H,18,21)(H,19,20)(H,22,23)/b16-7+,17-8+
InChIKeyGIVKSDWQGRSGLD-GDWCLCACSA-N
XLogP0.80
TPSA143.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 50.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid with MolForge

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Related Compounds

Ala-Ile-Ala
CID 9856777
H-Val-Val-Ala-Ala-OH
CID 57395892
H-Val-Gly(tBu)-Ile-Ala-OH
CID 162648998
H-Val-Val-Gly(tBu)-Ala-OH
CID 162671473
H-Gly(tBu)-Gly(tBu)-Ile-Ala-OH
CID 162672111
(2S)-2-[[(2S,3S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-methylpentanoyl]amino]propanoic acid
CID 162675463
Ala-Val-Ala
CID 9813836
Gly-Val-Ala
CID 25256614
L-Valylglycyl-L-alanine
CID 44232491
(S)-2-[(S)-2-Acetamido-3-methylbutanamido]propanoic Acid
CID 71557390
L-Alanine, L-isoleucyl-L-isoleucyl-
CID 10041409
Ile-Gly-Ala
CID 10106621

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid (CID 123935266) is 2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid is [H]/N=C(\C)C(C(=O)NC(C(=O)NC(C)C(=O)O)C(C)(C)C)/C(C)=N/[H].
What is the InChIKey of 2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
The InChIKey is GIVKSDWQGRSGLD-GDWCLCACSA-N. The full InChI is InChI=1S/C15H26N4O4/c1-7(16)10(8(2)17)12(20)19-11(15(4,5)6)13(21)18-9(3)14(22)23/h9-11,16-17H,1-6H3,(H,18,21)(H,19,20)(H,22,23)/b16-7+,17-8+.
What are the key properties of 2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid?
2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid has a molecular weight of 326.40 g/mol, XLogP of 0.80, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-ethanimidoyl-3-iminobutanoyl)amino]-3,3-dimethylbutanoyl]amino]propanoic acid is sourced from PubChem (CID 123935266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).