2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

C17H31N5O7 — CID 18235162

IUPAC2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)N)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C17H31N5O7/c1-4-8(2)13(16(27)21-11(7-23)17(28)29)22-15(26)10(5-6-12(19)24)20-14(25)9(3)18/h8-11,13,23H,4-7,18H2,1-3H3,(H2,19,24)(H,20,25)(H,21,27)(H,22,26)(H,28,29)
InChIKeyDURBTKRAKZHBKH-UHFFFAOYSA-N
MW417.46 g/mol
LogP-2.82
Rot. Bonds13

About 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid

2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 18235162) has the molecular formula C17H31N5O7 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
PubChem CID18235162
Molecular FormulaC17H31N5O7
Molecular Weight417.46 g/mol
Exact Mass417.22
IUPAC Name2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid
SMILESCCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)N)C(=O)NC(CO)C(=O)O
InChIInChI=1S/C17H31N5O7/c1-4-8(2)13(16(27)21-11(7-23)17(28)29)22-15(26)10(5-6-12(19)24)20-14(25)9(3)18/h8-11,13,23H,4-7,18H2,1-3H3,(H2,19,24)(H,20,25)(H,21,27)(H,22,26)(H,28,29)
InChIKeyDURBTKRAKZHBKH-UHFFFAOYSA-N
XLogP-2.82
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.46
LogP ≤ 5-2.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic 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

4-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-[(1-carboxy-2-hydroxyethyl)amino]-5-oxopentanoic acid
CID 18236269
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18234754
2-[[5-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18748827
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 18233960
5-amino-2-[[2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18236539
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]-3-methylpentanoic acid
CID 18240252
5-amino-2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22658247
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18480752
(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-aminopropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 175639645
5-[(1-carboxy-2-hydroxyethyl)amino]-4-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylpentanoyl]amino]-5-oxopentanoic acid
CID 22655785
2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-5-oxopentanoyl]amino]-3-hydroxypropanoic acid
CID 18297531
2-[[5-amino-2-[[2-(2-aminopropanoylamino)-3-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid
CID 18236275

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The IUPAC name of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid (CID 18235162) is 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The canonical SMILES for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is CCC(C)C(NC(=O)C(CCC(N)=O)NC(=O)C(C)N)C(=O)NC(CO)C(=O)O.
What is the InChIKey of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
The InChIKey is DURBTKRAKZHBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N5O7/c1-4-8(2)13(16(27)21-11(7-23)17(28)29)22-15(26)10(5-6-12(19)24)20-14(25)9(3)18/h8-11,13,23H,4-7,18H2,1-3H3,(H2,19,24)(H,20,25)(H,21,27)(H,22,26)(H,28,29).
What are the key properties of 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid?
2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 417.46 g/mol, XLogP of -2.82, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[5-amino-2-(2-aminopropanoylamino)-5-oxopentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 18235162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).