4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid

C15H21NO4 — CID 163510064

IUPAC4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid
SMILESCc1ccc2c(c1)OCC(NC(C)CCC(=O)O)[C@H]2O
InChIInChI=1S/C15H21NO4/c1-9-3-5-11-13(7-9)20-8-12(15(11)19)16-10(2)4-6-14(17)18/h3,5,7,10,12,15-16,19H,4,6,8H2,1-2H3,(H,17,18)/t10?,12?,15-/m0/s1
InChIKeyDBYJPHRFGHDGLB-QHAMSDLMSA-N
MW279.34 g/mol
LogP1.63
Rot. Bonds5

About 4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid

4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid (PubChem CID 163510064) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is 4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid.

Molecular Properties

Compound Name4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid
PubChem CID163510064
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid
SMILESCc1ccc2c(c1)OCC(NC(C)CCC(=O)O)[C@H]2O
InChIInChI=1S/C15H21NO4/c1-9-3-5-11-13(7-9)20-8-12(15(11)19)16-10(2)4-6-14(17)18/h3,5,7,10,12,15-16,19H,4,6,8H2,1-2H3,(H,17,18)/t10?,12?,15-/m0/s1
InChIKeyDBYJPHRFGHDGLB-QHAMSDLMSA-N
XLogP1.63
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid with MolForge

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Related Compounds

2-[(3R)-6-methyl-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 98789085
ethyl 4-[(4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl)amino]cyclohexane-1-carboxylate
CID 123711415
6-methyl-2,3-dihydro-1-benzofuran-3-ol
CID 13013062
6-methyl-3-propan-2-yl-2,3-dihydro-1-benzofuran
CID 163396140
2-[(4-hydroxy-6-methyl-3,4-dihydro-2H-chromen-3-yl)-methylamino]acetic acid
CID 82186631
2-(6-methyl-2,3-dihydro-1-benzofuran-3-yl)ethanol
CID 90443762
2-methyl-3-(5-methyl-2,3-dihydro-1-benzofuran-3-yl)propanoic acid
CID 117201770
4-[(2-cyclopentylsulfanyl-5-methylbenzoyl)amino]pentanoic acid
CID 120535030
4-[[4-(2,5-dimethylphenyl)-4-oxobutanoyl]amino]pentanoic acid
CID 120689364
7-methyl-3,4-dihydro-2H-1,5-benzodioxepin-3-ol
CID 16723715
3-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(propan-2-yl)amino]propanoic acid
CID 60833770
methyl 2-[3-(2-methoxy-2-oxoethyl)-7-methyl-3,4-dihydro-2H-chromen-4-yl]-3-oxobutanoate
CID 170361168

Frequently Asked Questions

What is the IUPAC name of 4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid?
The IUPAC name of 4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid (CID 163510064) is 4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid.
What is the SMILES notation for 4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid?
The canonical SMILES for 4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid is Cc1ccc2c(c1)OCC(NC(C)CCC(=O)O)[C@H]2O.
What is the InChIKey of 4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid?
The InChIKey is DBYJPHRFGHDGLB-QHAMSDLMSA-N. The full InChI is InChI=1S/C15H21NO4/c1-9-3-5-11-13(7-9)20-8-12(15(11)19)16-10(2)4-6-14(17)18/h3,5,7,10,12,15-16,19H,4,6,8H2,1-2H3,(H,17,18)/t10?,12?,15-/m0/s1.
What are the key properties of 4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid?
4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid has a molecular weight of 279.34 g/mol, XLogP of 1.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4S)-4-hydroxy-7-methyl-3,4-dihydro-2H-chromen-3-yl]amino]pentanoic acid is sourced from PubChem (CID 163510064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).