2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid

C14H29N5O4 — CID 118168882

IUPAC2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(N)C(NCC(C=O)NC(=O)CC(N)C(=O)O)C(C)(C)N
InChIInChI=1S/C14H29N5O4/c1-13(2,16)12(14(3,4)17)18-6-8(7-20)19-10(21)5-9(15)11(22)23/h7-9,12,18H,5-6,15-17H2,1-4H3,(H,19,21)(H,22,23)
InChIKeySLOUDQJCBZHZNV-UHFFFAOYSA-N
MW331.42 g/mol
LogP-2.10
Rot. Bonds10

About 2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid

2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 118168882) has the molecular formula C14H29N5O4 and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
PubChem CID118168882
Molecular FormulaC14H29N5O4
Molecular Weight331.42 g/mol
Exact Mass331.22
IUPAC Name2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid
SMILESCC(C)(N)C(NCC(C=O)NC(=O)CC(N)C(=O)O)C(C)(C)N
InChIInChI=1S/C14H29N5O4/c1-13(2,16)12(14(3,4)17)18-6-8(7-20)19-10(21)5-9(15)11(22)23/h7-9,12,18H,5-6,15-17H2,1-4H3,(H,19,21)(H,22,23)
InChIKeySLOUDQJCBZHZNV-UHFFFAOYSA-N
XLogP-2.10
TPSA173.56 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.42
LogP ≤ 5-2.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid with MolForge

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Related Compounds

(2R)-2-amino-4-formamido-4-oxobutanoic acid
CID 131868745
2-aminobutanedioic acid;oxaldehydic acid
CID 146197472
2-aminobutanedioic acid;but-2-enedioic acid
CID 173065727
(2R)-2-amino-4-(methylamino)-4-oxobutanoic acid;hydrochloride
CID 141227673
2-amino-4,4-dimethylpentanoic acid;chloromethane
CID 175588190
(2S)-2,4-diamino-4-methylpentanoic acid
CID 54315966
2-amino-4-oxo-4-(1-phenylethylamino)butanoic acid
CID 67359772
2-amino-4-oxo-4-[[(2S,3R,4R,5R)-2,3,4,5-tetrahydroxyheptyl]amino]butanoic acid
CID 157157013
(2S)-2-amino-4-(hydroxymethylamino)-4-oxobutanoic acid
CID 87096185
2-aminobutanedioic acid;methanesulfonic acid
CID 87903305
(2S)-2-[[(3S)-3-amino-3-carboxypropanoyl]amino]pentanedioic acid
CID 87795061
2-amino-5-oxo-5-(1-oxopropan-2-ylamino)pentanoic acid
CID 22152590

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The IUPAC name of 2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid (CID 118168882) is 2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid.
What is the SMILES notation for 2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The canonical SMILES for 2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid is CC(C)(N)C(NCC(C=O)NC(=O)CC(N)C(=O)O)C(C)(C)N.
What is the InChIKey of 2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?
The InChIKey is SLOUDQJCBZHZNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29N5O4/c1-13(2,16)12(14(3,4)17)18-6-8(7-20)19-10(21)5-9(15)11(22)23/h7-9,12,18H,5-6,15-17H2,1-4H3,(H,19,21)(H,22,23).
What are the key properties of 2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid?
2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 331.42 g/mol, XLogP of -2.10, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[1-[(2,4-diamino-2,4-dimethylpentan-3-yl)amino]-3-oxopropan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 118168882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).