2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

C16H29N5O6 — CID 18492292

IUPAC2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-7(2)12(20-11(23)6-17)15(25)19-9(5-10(18)22)14(24)21-13(8(3)4)16(26)27/h7-9,12-13H,5-6,17H2,1-4H3,(H2,18,22)(H,19,25)(H,20,23)(H,21,24)(H,26,27)
InChIKeyGATQJHUVAVXYFE-UHFFFAOYSA-N
MW387.44 g/mol
LogP-2.33
Rot. Bonds11

About 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid

2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (PubChem CID 18492292) has the molecular formula C16H29N5O6 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
PubChem CID18492292
Molecular FormulaC16H29N5O6
Molecular Weight387.44 g/mol
Exact Mass387.21
IUPAC Name2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)CN)C(C)C)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-7(2)12(20-11(23)6-17)15(25)19-9(5-10(18)22)14(24)21-13(8(3)4)16(26)27/h7-9,12-13H,5-6,17H2,1-4H3,(H2,18,22)(H,19,25)(H,20,23)(H,21,24)(H,26,27)
InChIKeyGATQJHUVAVXYFE-UHFFFAOYSA-N
XLogP-2.33
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 5-2.33
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-sulfanylpropanoic acid
CID 18485920
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-oxobutanoic acid
CID 18492533
4-amino-2-[[2-[2-[(2-aminoacetyl)amino]propanoylamino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18485124
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoic acid
CID 18491085
2-[[4-amino-2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 18484413
2-[[2-[[4-amino-2-[(2-aminoacetyl)amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18485606
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-hydroxypropanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoic acid
CID 18490693
4-[(2-aminoacetyl)amino]-5-[[3-carboxy-1-[(1-carboxy-2-methylpropyl)amino]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
CID 18486813
4-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-[(1-carboxy-2-hydroxypropyl)amino]-5-oxopentanoic acid
CID 18492349
4-amino-2-[[2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-oxobutanoic acid
CID 18492255
2-[[4-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid
CID 19940516
5-amino-2-[[2-[[5-amino-2-[(2-aminoacetyl)amino]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18487508

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid (CID 18492292) is 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(CC(N)=O)NC(=O)C(NC(=O)CN)C(C)C)C(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
The InChIKey is GATQJHUVAVXYFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N5O6/c1-7(2)12(20-11(23)6-17)15(25)19-9(5-10(18)22)14(24)21-13(8(3)4)16(26)27/h7-9,12-13H,5-6,17H2,1-4H3,(H2,18,22)(H,19,25)(H,20,23)(H,21,24)(H,26,27).
What are the key properties of 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid?
2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid has a molecular weight of 387.44 g/mol, XLogP of -2.33, 11 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-amino-2-[[2-[(2-aminoacetyl)amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18492292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).