4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid

C18H25N3O5 — CID 69104681

IUPAC4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid
SMILESC=C(C)C(=O)NCC(CC(=O)Nc1ccc(C(=O)O)c(O)c1)C(C)(C)N
InChIInChI=1S/C18H25N3O5/c1-10(2)16(24)20-9-11(18(3,4)19)7-15(23)21-12-5-6-13(17(25)26)14(22)8-12/h5-6,8,11,22H,1,7,9,19H2,2-4H3,(H,20,24)(H,21,23)(H,25,26)
InChIKeyYAKVNHQRJUHZTD-UHFFFAOYSA-N
MW363.41 g/mol
LogP1.46
Rot. Bonds8

About 4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid

4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid (PubChem CID 69104681) has the molecular formula C18H25N3O5 and a molecular weight of 363.41 g/mol. Its IUPAC name is 4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid
PubChem CID69104681
Molecular FormulaC18H25N3O5
Molecular Weight363.41 g/mol
Exact Mass363.18
IUPAC Name4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid
SMILESC=C(C)C(=O)NCC(CC(=O)Nc1ccc(C(=O)O)c(O)c1)C(C)(C)N
InChIInChI=1S/C18H25N3O5/c1-10(2)16(24)20-9-11(18(3,4)19)7-15(23)21-12-5-6-13(17(25)26)14(22)8-12/h5-6,8,11,22H,1,7,9,19H2,2-4H3,(H,20,24)(H,21,23)(H,25,26)
InChIKeyYAKVNHQRJUHZTD-UHFFFAOYSA-N
XLogP1.46
TPSA141.75 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 51.46
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid?
The IUPAC name of 4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid (CID 69104681) is 4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid.
What is the SMILES notation for 4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid?
The canonical SMILES for 4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid is C=C(C)C(=O)NCC(CC(=O)Nc1ccc(C(=O)O)c(O)c1)C(C)(C)N.
What is the InChIKey of 4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid?
The InChIKey is YAKVNHQRJUHZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O5/c1-10(2)16(24)20-9-11(18(3,4)19)7-15(23)21-12-5-6-13(17(25)26)14(22)8-12/h5-6,8,11,22H,1,7,9,19H2,2-4H3,(H,20,24)(H,21,23)(H,25,26).
What are the key properties of 4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid?
4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid has a molecular weight of 363.41 g/mol, XLogP of 1.46, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-amino-4-methyl-3-[(2-methylprop-2-enoylamino)methyl]pentanoyl]amino]-2-hydroxybenzoic acid is sourced from PubChem (CID 69104681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).