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

C17H25N3O5 — CID 18224165

IUPAC2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25N3O5/c1-10(2)14(20-15(22)12(18)9-21)16(23)19-13(17(24)25)8-11-6-4-3-5-7-11/h3-7,10,12-14,21H,8-9,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)
InChIKeyHNDMFDBQXYZSRM-UHFFFAOYSA-N
MW351.40 g/mol
LogP-0.74
Rot. Bonds9

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

2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (PubChem CID 18224165) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
PubChem CID18224165
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Name2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
SMILESCC(C)C(NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O
InChIInChI=1S/C17H25N3O5/c1-10(2)14(20-15(22)12(18)9-21)16(23)19-13(17(24)25)8-11-6-4-3-5-7-11/h3-7,10,12-14,21H,8-9,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25)
InChIKeyHNDMFDBQXYZSRM-UHFFFAOYSA-N
XLogP-0.74
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 5-0.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18745030
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-methylbutanoyl]amino]-4-methylpentanoic acid
CID 18742691
2-[[2-[[6-amino-2-[(2-amino-3-hydroxypropanoyl)amino]hexanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 18741895
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-sulfanylpropanoyl)amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoic acid
CID 18262377
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 18743433
5-amino-2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoic acid
CID 18742687
(2S)-2-[[(2R)-2-[[(2R)-2,4-diamino-4-oxobutanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 175717417
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoic acid
CID 18302203
2-[[2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 70366236

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid (CID 18224165) is 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is CC(C)C(NC(=O)C(N)CO)C(=O)NC(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is HNDMFDBQXYZSRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-10(2)14(20-15(22)12(18)9-21)16(23)19-13(17(24)25)8-11-6-4-3-5-7-11/h3-7,10,12-14,21H,8-9,18H2,1-2H3,(H,19,23)(H,20,22)(H,24,25).
What are the key properties of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid?
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 351.40 g/mol, XLogP of -0.74, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 18224165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).