(2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid

C15H20N2O6 — CID 46227575

IUPAC(2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC(C(=O)O)c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-8(2)7-11(13(19)20)16-15(23)17-12(14(21)22)9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7H2,1-2H3,(H,19,20)(H,21,22)(H2,16,17,23)/t11-,12?/m0/s1
InChIKeyYHDSEMIOZROSIQ-PXYINDEMSA-N
MW324.33 g/mol
LogP1.32
Rot. Bonds7

About (2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid

(2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 46227575) has the molecular formula C15H20N2O6 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID46227575
Molecular FormulaC15H20N2O6
Molecular Weight324.33 g/mol
Exact Mass324.13
IUPAC Name(2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)NC(C(=O)O)c1ccc(O)cc1)C(=O)O
InChIInChI=1S/C15H20N2O6/c1-8(2)7-11(13(19)20)16-15(23)17-12(14(21)22)9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7H2,1-2H3,(H,19,20)(H,21,22)(H2,16,17,23)/t11-,12?/m0/s1
InChIKeyYHDSEMIOZROSIQ-PXYINDEMSA-N
XLogP1.32
TPSA135.96 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid (CID 46227575) is (2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)NC(C(=O)O)c1ccc(O)cc1)C(=O)O.
What is the InChIKey of (2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is YHDSEMIOZROSIQ-PXYINDEMSA-N. The full InChI is InChI=1S/C15H20N2O6/c1-8(2)7-11(13(19)20)16-15(23)17-12(14(21)22)9-3-5-10(18)6-4-9/h3-6,8,11-12,18H,7H2,1-2H3,(H,19,20)(H,21,22)(H2,16,17,23)/t11-,12?/m0/s1.
What are the key properties of (2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 324.33 g/mol, XLogP of 1.32, 7 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[carboxy-(4-hydroxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 46227575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).