2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid

C16H23N3O4 — CID 18223206

IUPAC2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-10(2)14(16(22)23)19-13(20)9-18-15(21)12(17)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9,17H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyHNFUGJUZJRYUHN-UHFFFAOYSA-N
MW321.38 g/mol
LogP-0.10
Rot. Bonds8

About 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid

2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid (PubChem CID 18223206) has the molecular formula C16H23N3O4 and a molecular weight of 321.38 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid
PubChem CID18223206
Molecular FormulaC16H23N3O4
Molecular Weight321.38 g/mol
Exact Mass321.17
IUPAC Name2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)O
InChIInChI=1S/C16H23N3O4/c1-10(2)14(16(22)23)19-13(20)9-18-15(21)12(17)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9,17H2,1-2H3,(H,18,21)(H,19,20)(H,22,23)
InChIKeyHNFUGJUZJRYUHN-UHFFFAOYSA-N
XLogP-0.10
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.38
LogP ≤ 5-0.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22655150
(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 145457336
(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 102144078
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoic acid
CID 22705612
(2S)-3-methyl-2-[[2-[(2-phenylacetyl)amino]acetyl]amino]butanoic acid
CID 40551618
2-amino-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119271418
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-carboxypropanoyl]amino]-3-methylbutanoic acid
CID 18223134
(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 11549446
(2S)-2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-3-phenylpropanoic acid
CID 145458652
methyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-3-methylbutanoate
CID 11771430
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18223403
(2S)-2-amino-N-[2-oxo-2-[[(2S)-1-oxo-1-[[(2S)-1-oxo-3-phenylpropan-2-yl]amino]propan-2-yl]amino]ethyl]-3-phenylpropanamide
CID 175689376

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid?
The IUPAC name of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid (CID 18223206) is 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid is CC(C)C(NC(=O)CNC(=O)C(N)Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid?
The InChIKey is HNFUGJUZJRYUHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O4/c1-10(2)14(16(22)23)19-13(20)9-18-15(21)12(17)8-11-6-4-3-5-7-11/h3-7,10,12,14H,8-9,17H2,1-2H3,(H,18,21)(H,19,20)(H,22,23).
What are the key properties of 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid?
2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid has a molecular weight of 321.38 g/mol, XLogP of -0.10, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-phenylpropanoyl)amino]acetyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 18223206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).