4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid

C15H29N5O5 — CID 175092874

IUPAC4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid
SMILESCC(C)C(N)C(=O)N(C(=O)C(N)CCCCN)C(CC(N)=O)C(=O)O
InChIInChI=1S/C15H29N5O5/c1-8(2)12(19)14(23)20(10(15(24)25)7-11(18)21)13(22)9(17)5-3-4-6-16/h8-10,12H,3-7,16-17,19H2,1-2H3,(H2,18,21)(H,24,25)
InChIKeyCEVCCCCHDUNOPI-UHFFFAOYSA-N
MW359.43 g/mol
LogP-1.89
Rot. Bonds11

About 4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid

4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid (PubChem CID 175092874) has the molecular formula C15H29N5O5 and a molecular weight of 359.43 g/mol. Its IUPAC name is 4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid
PubChem CID175092874
Molecular FormulaC15H29N5O5
Molecular Weight359.43 g/mol
Exact Mass359.22
IUPAC Name4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid
SMILESCC(C)C(N)C(=O)N(C(=O)C(N)CCCCN)C(CC(N)=O)C(=O)O
InChIInChI=1S/C15H29N5O5/c1-8(2)12(19)14(23)20(10(15(24)25)7-11(18)21)13(22)9(17)5-3-4-6-16/h8-10,12H,3-7,16-17,19H2,1-2H3,(H2,18,21)(H,24,25)
InChIKeyCEVCCCCHDUNOPI-UHFFFAOYSA-N
XLogP-1.89
TPSA195.83 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 5-1.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid with MolForge

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Related Compounds

2-[(2-amino-4-carboxybutanoyl)-(2,6-diaminohexanoyl)amino]butanedioic acid
CID 175480965
(2S,3R)-2-amino-3-hydroxybutanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,4-diamino-4-oxobutanoic acid
CID 87110947
2-amino-3-methylbutanoic acid;2-aminopropanoic acid;2,6-diaminohexanoic acid
CID 134498340
(2S)-2,6-diaminohexanoic acid;urea
CID 87191156
carbamic acid;(2S)-2,6-diaminohexanoic acid
CID 87706019
2,6-diamino(1,2,3,4,5,6-13C6)hexanoic acid
CID 155890004
2-aminoacetic acid;(2S)-2-aminobutanedioic acid;(2S)-2-amino-3-methylbutanoic acid;(2S)-2-aminopropanoic acid;(2S)-2,6-diaminohexanoic acid;(2S)-2,5-diamino-5-oxopentanoic acid
CID 173198140
butanediamide;2,6-diaminohexanoic acid
CID 87941858
4-amino-2-(2,6-diaminohexanoylamino)-4-oxobutanoic acid
CID 18218223
(2S)-2,6-diaminohexanoic acid;gold
CID 174858889
2-amino-6-(15N)azanylhexanoic acid;dihydrochloride
CID 45157533
(2S)-2,6-bis(15N)(azanyl)hexanoic acid;dihydrochloride
CID 163409206

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid?
The IUPAC name of 4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid (CID 175092874) is 4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid.
What is the SMILES notation for 4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid?
The canonical SMILES for 4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid is CC(C)C(N)C(=O)N(C(=O)C(N)CCCCN)C(CC(N)=O)C(=O)O.
What is the InChIKey of 4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid?
The InChIKey is CEVCCCCHDUNOPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N5O5/c1-8(2)12(19)14(23)20(10(15(24)25)7-11(18)21)13(22)9(17)5-3-4-6-16/h8-10,12H,3-7,16-17,19H2,1-2H3,(H2,18,21)(H,24,25).
What are the key properties of 4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid?
4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid has a molecular weight of 359.43 g/mol, XLogP of -1.89, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[(2-amino-3-methylbutanoyl)-(2,6-diaminohexanoyl)amino]-4-oxobutanoic acid is sourced from PubChem (CID 175092874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).