2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C18H27N3O6 — CID 18223992

IUPAC2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)CC(NC(=O)C(N)CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H27N3O6/c1-10(2)7-14(20-16(24)13(19)9-22)17(25)21-15(18(26)27)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,24)(H,21,25)(H,26,27)
InChIKeyJWOBLHJRDADHLN-UHFFFAOYSA-N
MW381.43 g/mol
LogP-0.65
Rot. Bonds10

About 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18223992) has the molecular formula C18H27N3O6 and a molecular weight of 381.43 g/mol. Its IUPAC name is 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18223992
Molecular FormulaC18H27N3O6
Molecular Weight381.43 g/mol
Exact Mass381.19
IUPAC Name2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)CC(NC(=O)C(N)CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C18H27N3O6/c1-10(2)7-14(20-16(24)13(19)9-22)17(25)21-15(18(26)27)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,24)(H,21,25)(H,26,27)
InChIKeyJWOBLHJRDADHLN-UHFFFAOYSA-N
XLogP-0.65
TPSA161.98 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.43
LogP ≤ 5-0.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18741425
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18743318
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoic acid
CID 18744513
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18298664
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18744368
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoic acid
CID 25168426
3-amino-4-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250712
(2S)-2-[[(2R)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 146013504
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 145457659
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19954187
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 19951822
2-[[2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18742679

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 18223992) is 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CC(NC(=O)C(N)CO)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is JWOBLHJRDADHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O6/c1-10(2)7-14(20-16(24)13(19)9-22)17(25)21-15(18(26)27)8-11-3-5-12(23)6-4-11/h3-6,10,13-15,22-23H,7-9,19H2,1-2H3,(H,20,24)(H,21,25)(H,26,27).
What are the key properties of 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?
2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 381.43 g/mol, XLogP of -0.65, 10 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[(2-amino-3-hydroxypropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18223992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).