2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid

C21H31N5O6 — CID 18296646

IUPAC2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C21H31N5O6/c1-3-12(2)18(23)21(32)26-14(9-13-7-5-4-6-8-13)20(31)25-15(10-16(22)27)19(30)24-11-17(28)29/h4-8,12,14-15,18H,3,9-11,23H2,1-2H3,(H2,22,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)
InChIKeyIAUDHUZNAWLTHB-UHFFFAOYSA-N
MW449.51 g/mol
LogP-1.35
Rot. Bonds13

About 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid

2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid (PubChem CID 18296646) has the molecular formula C21H31N5O6 and a molecular weight of 449.51 g/mol. Its IUPAC name is 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
PubChem CID18296646
Molecular FormulaC21H31N5O6
Molecular Weight449.51 g/mol
Exact Mass449.23
IUPAC Name2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O
InChIInChI=1S/C21H31N5O6/c1-3-12(2)18(23)21(32)26-14(9-13-7-5-4-6-8-13)20(31)25-15(10-16(22)27)19(30)24-11-17(28)29/h4-8,12,14-15,18H,3,9-11,23H2,1-2H3,(H2,22,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29)
InChIKeyIAUDHUZNAWLTHB-UHFFFAOYSA-N
XLogP-1.35
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.51
LogP ≤ 5-1.35
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18221848
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18296786
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18501671
2-[[4-amino-2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18742349
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18296659
4-amino-2-[[5-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-oxobutanoic acid
CID 18296721
4-amino-2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoic acid
CID 18296981
3-[[2-(2-aminopropanoylamino)-3-phenylpropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18237804
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18296668
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-carboxypropanoyl]amino]-4-(carboxymethylamino)-4-oxobutanoic acid
CID 18501869
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18501589
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18298463

Frequently Asked Questions

What is the IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The IUPAC name of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid (CID 18296646) is 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The canonical SMILES for 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid is CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(CC(N)=O)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
The InChIKey is IAUDHUZNAWLTHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O6/c1-3-12(2)18(23)21(32)26-14(9-13-7-5-4-6-8-13)20(31)25-15(10-16(22)27)19(30)24-11-17(28)29/h4-8,12,14-15,18H,3,9-11,23H2,1-2H3,(H2,22,27)(H,24,30)(H,25,31)(H,26,32)(H,28,29).
What are the key properties of 2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid?
2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid has a molecular weight of 449.51 g/mol, XLogP of -1.35, 13 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-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid is sourced from PubChem (CID 18296646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).