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

C23H36N4O5 — CID 18296786

IUPAC2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)O)C(C)CC
InChIInChI=1S/C23H36N4O5/c1-5-14(3)19(24)22(31)26-17(12-16-10-8-7-9-11-16)21(30)27-20(15(4)6-2)23(32)25-13-18(28)29/h7-11,14-15,17,19-20H,5-6,12-13,24H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)
InChIKeyIPSCZVNELLWJGQ-UHFFFAOYSA-N
MW448.56 g/mol
LogP0.82
Rot. Bonds13

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

2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid (PubChem CID 18296786) has the molecular formula C23H36N4O5 and a molecular weight of 448.56 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
PubChem CID18296786
Molecular FormulaC23H36N4O5
Molecular Weight448.56 g/mol
Exact Mass448.27
IUPAC Name2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
SMILESCCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)O)C(C)CC
InChIInChI=1S/C23H36N4O5/c1-5-14(3)19(24)22(31)26-17(12-16-10-8-7-9-11-16)21(30)27-20(15(4)6-2)23(32)25-13-18(28)29/h7-11,14-15,17,19-20H,5-6,12-13,24H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29)
InChIKeyIPSCZVNELLWJGQ-UHFFFAOYSA-N
XLogP0.82
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 50.82
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-[[4-amino-2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]acetic acid
CID 18296646
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 18482142
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoic acid
CID 18296668
2-[[(2S,3S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid
CID 91976188
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 18295273
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18502471
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 19953849
2-[[2-[[4-amino-2-[(2-amino-3-methylpentanoyl)amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoic acid
CID 18501671
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]acetic acid
CID 18298463
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-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 18296918
3-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-(1-carboxyethylamino)-4-oxobutanoic acid
CID 18296659

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid (CID 18296786) is 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid is CCC(C)C(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C(=O)NCC(=O)O)C(C)CC.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
The InChIKey is IPSCZVNELLWJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O5/c1-5-14(3)19(24)22(31)26-17(12-16-10-8-7-9-11-16)21(30)27-20(15(4)6-2)23(32)25-13-18(28)29/h7-11,14-15,17,19-20H,5-6,12-13,24H2,1-4H3,(H,25,32)(H,26,31)(H,27,30)(H,28,29).
What are the key properties of 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid?
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid has a molecular weight of 448.56 g/mol, XLogP of 0.82, 13 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]acetic acid is sourced from PubChem (CID 18296786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).