2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

C21H32N4O7 — CID 18745030

IUPAC2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O
InChIInChI=1S/C21H32N4O7/c1-11(2)16(24-18(28)14(22)10-26)19(29)25-17(12(3)27)20(30)23-15(21(31)32)9-13-7-5-4-6-8-13/h4-8,11-12,14-17,26-27H,9-10,22H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32)
InChIKeyHRNHEJNIXMVFCF-UHFFFAOYSA-N
MW452.51 g/mol
LogP-1.88
Rot. Bonds12

About 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18745030) has the molecular formula C21H32N4O7 and a molecular weight of 452.51 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
PubChem CID18745030
Molecular FormulaC21H32N4O7
Molecular Weight452.51 g/mol
Exact Mass452.23
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O
InChIInChI=1S/C21H32N4O7/c1-11(2)16(24-18(28)14(22)10-26)19(29)25-17(12(3)27)20(30)23-15(21(31)32)9-13-7-5-4-6-8-13/h4-8,11-12,14-17,26-27H,9-10,22H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32)
InChIKeyHRNHEJNIXMVFCF-UHFFFAOYSA-N
XLogP-1.88
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.51
LogP ≤ 5-1.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid with MolForge

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Related Compounds

2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18224165
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18742634
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18743433
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 18744910
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoic acid
CID 18742696
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742639
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18743760
4-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 18743762
2-[[2-[[2-[(2,5-diamino-5-oxopentanoyl)amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18483547
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18742691
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 18743653
3-amino-4-[[1-[[1-[(1-carboxy-2-phenylethyl)amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18253202

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid (CID 18745030) is 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is CC(C)C(NC(=O)C(N)CO)C(=O)NC(C(=O)NC(Cc1ccccc1)C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is HRNHEJNIXMVFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O7/c1-11(2)16(24-18(28)14(22)10-26)19(29)25-17(12(3)27)20(30)23-15(21(31)32)9-13-7-5-4-6-8-13/h4-8,11-12,14-17,26-27H,9-10,22H2,1-3H3,(H,23,30)(H,24,28)(H,25,29)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 452.51 g/mol, XLogP of -1.88, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18745030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).