(2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid

C16H22N2O7 — CID 46227595

IUPAC(2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cc(C(NC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O)ccc1O
InChIInChI=1S/C16H22N2O7/c1-8(2)6-10(14(20)21)17-16(24)18-13(15(22)23)9-4-5-11(19)12(7-9)25-3/h4-5,7-8,10,13,19H,6H2,1-3H3,(H,20,21)(H,22,23)(H2,17,18,24)/t10-,13?/m0/s1
InChIKeyIJUQWEYSEMLXGP-NKUHCKNESA-N
MW354.36 g/mol
LogP1.33
Rot. Bonds8

About (2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid

(2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid (PubChem CID 46227595) has the molecular formula C16H22N2O7 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid
PubChem CID46227595
Molecular FormulaC16H22N2O7
Molecular Weight354.36 g/mol
Exact Mass354.14
IUPAC Name(2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid
SMILESCOc1cc(C(NC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O)ccc1O
InChIInChI=1S/C16H22N2O7/c1-8(2)6-10(14(20)21)17-16(24)18-13(15(22)23)9-4-5-11(19)12(7-9)25-3/h4-5,7-8,10,13,19H,6H2,1-3H3,(H,20,21)(H,22,23)(H2,17,18,24)/t10-,13?/m0/s1
InChIKeyIJUQWEYSEMLXGP-NKUHCKNESA-N
XLogP1.33
TPSA145.19 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 51.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid (CID 46227595) is (2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid is COc1cc(C(NC(=O)N[C@@H](CC(C)C)C(=O)O)C(=O)O)ccc1O.
What is the InChIKey of (2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid?
The InChIKey is IJUQWEYSEMLXGP-NKUHCKNESA-N. The full InChI is InChI=1S/C16H22N2O7/c1-8(2)6-10(14(20)21)17-16(24)18-13(15(22)23)9-4-5-11(19)12(7-9)25-3/h4-5,7-8,10,13,19H,6H2,1-3H3,(H,20,21)(H,22,23)(H2,17,18,24)/t10-,13?/m0/s1.
What are the key properties of (2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid?
(2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid has a molecular weight of 354.36 g/mol, XLogP of 1.33, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[carboxy-(4-hydroxy-3-methoxyphenyl)methyl]carbamoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 46227595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).