(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid

C19H25NO5 — CID 167496418

IUPAC(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid
SMILESCc1cc(=O)oc2c(CN[C@@H](CCC(C)(C)C)C(=O)O)c(O)ccc12
InChIInChI=1S/C19H25NO5/c1-11-9-16(22)25-17-12(11)5-6-15(21)13(17)10-20-14(18(23)24)7-8-19(2,3)4/h5-6,9,14,20-21H,7-8,10H2,1-4H3,(H,23,24)/t14-/m0/s1
InChIKeyMIMUGCYWKVEHFW-AWEZNQCLSA-N
MW347.41 g/mol
LogP3.18
Rot. Bonds6

About (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid

(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid (PubChem CID 167496418) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid
PubChem CID167496418
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid
SMILESCc1cc(=O)oc2c(CN[C@@H](CCC(C)(C)C)C(=O)O)c(O)ccc12
InChIInChI=1S/C19H25NO5/c1-11-9-16(22)25-17-12(11)5-6-15(21)13(17)10-20-14(18(23)24)7-8-19(2,3)4/h5-6,9,14,20-21H,7-8,10H2,1-4H3,(H,23,24)/t14-/m0/s1
InChIKeyMIMUGCYWKVEHFW-AWEZNQCLSA-N
XLogP3.18
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-4-methylpentanoic acid
CID 5417021
(2R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]pentanoic acid
CID 7076001
(2R)-2-[(3-hydroxy-6-oxobenzo[c]chromen-4-yl)methylamino]hexanoic acid
CID 42234471
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5449848
2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 75748254
2-[(7-hydroxy-3,4-dimethyl-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 6081282
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5417027
2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl-(2-oxopropyl)amino]acetic acid
CID 130355789
2-[4-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperazin-1-yl]acetic acid
CID 138319844
(2S)-5,5-dimethyl-2-[(3-methyl-2-oxo-1,3-benzoxazol-6-yl)methylamino]hexanoic acid
CID 170974045
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid?
The IUPAC name of (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid (CID 167496418) is (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid.
What is the SMILES notation for (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid?
The canonical SMILES for (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid is Cc1cc(=O)oc2c(CN[C@@H](CCC(C)(C)C)C(=O)O)c(O)ccc12.
What is the InChIKey of (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid?
The InChIKey is MIMUGCYWKVEHFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H25NO5/c1-11-9-16(22)25-17-12(11)5-6-15(21)13(17)10-20-14(18(23)24)7-8-19(2,3)4/h5-6,9,14,20-21H,7-8,10H2,1-4H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid?
(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid has a molecular weight of 347.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-5,5-dimethylhexanoic acid is sourced from PubChem (CID 167496418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).