2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

C22H33N5O7 — CID 22658738

IUPAC2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)O
InChIInChI=1S/C22H33N5O7/c1-11(2)17(22(33)34)26-20(31)15(9-13-7-5-4-6-8-13)25-21(32)18(12(3)28)27-19(30)14(23)10-16(24)29/h4-8,11-12,14-15,17-18,28H,9-10,23H2,1-3H3,(H2,24,29)(H,25,32)(H,26,31)(H,27,30)(H,33,34)
InChIKeyKTLUDGHNUVEGQJ-UHFFFAOYSA-N
MW479.53 g/mol
LogP-1.99
Rot. Bonds13

About 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (PubChem CID 22658738) has the molecular formula C22H33N5O7 and a molecular weight of 479.53 g/mol. Its IUPAC name is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
PubChem CID22658738
Molecular FormulaC22H33N5O7
Molecular Weight479.53 g/mol
Exact Mass479.24
IUPAC Name2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)O
InChIInChI=1S/C22H33N5O7/c1-11(2)17(22(33)34)26-20(31)15(9-13-7-5-4-6-8-13)25-21(32)18(12(3)28)27-19(30)14(23)10-16(24)29/h4-8,11-12,14-15,17-18,28H,9-10,23H2,1-3H3,(H2,24,29)(H,25,32)(H,26,31)(H,27,30)(H,33,34)
InChIKeyKTLUDGHNUVEGQJ-UHFFFAOYSA-N
XLogP-1.99
TPSA213.94 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.53
LogP ≤ 5-1.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22659936
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 22659596
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]butanedioic acid
CID 22657586
(2S)-2-[[(2S,3R)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 145454269
4-[(1-carboxy-2-hydroxypropyl)amino]-3-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-4-oxobutanoic acid
CID 22657341
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 22657641
(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 134821997
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22656402
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoic acid
CID 22658552
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 22659917
(2S)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 175717417
2-[[2-[2-[(2,4-diamino-4-oxobutanoyl)amino]propanoylamino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 22652409

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid (CID 22658738) is 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)C(Cc1ccccc1)NC(=O)C(NC(=O)C(N)CC(N)=O)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
The InChIKey is KTLUDGHNUVEGQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O7/c1-11(2)17(22(33)34)26-20(31)15(9-13-7-5-4-6-8-13)25-21(32)18(12(3)28)27-19(30)14(23)10-16(24)29/h4-8,11-12,14-15,17-18,28H,9-10,23H2,1-3H3,(H2,24,29)(H,25,32)(H,26,31)(H,27,30)(H,33,34).
What are the key properties of 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid?
2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid has a molecular weight of 479.53 g/mol, XLogP of -1.99, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 22658738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).