(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid

C18H23NO5 — CID 5417027

IUPAC(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
SMILESCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)C(C)C)c(O)ccc12
InChIInChI=1S/C18H23NO5/c1-4-5-11-8-15(21)24-17-12(11)6-7-14(20)13(17)9-19-16(10(2)3)18(22)23/h6-8,10,16,19-20H,4-5,9H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyUPVQCGYGOPISTK-INIZCTEOSA-N
MW333.38 g/mol
LogP2.65
Rot. Bonds7

About (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid

(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid (PubChem CID 5417027) has the molecular formula C18H23NO5 and a molecular weight of 333.38 g/mol. Its IUPAC name is (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
PubChem CID5417027
Molecular FormulaC18H23NO5
Molecular Weight333.38 g/mol
Exact Mass333.16
IUPAC Name(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid
SMILESCCCc1cc(=O)oc2c(CN[C@H](C(=O)O)C(C)C)c(O)ccc12
InChIInChI=1S/C18H23NO5/c1-4-5-11-8-15(21)24-17-12(11)6-7-14(20)13(17)9-19-16(10(2)3)18(22)23/h6-8,10,16,19-20H,4-5,9H2,1-3H3,(H,22,23)/t16-/m0/s1
InChIKeyUPVQCGYGOPISTK-INIZCTEOSA-N
XLogP2.65
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.38
LogP ≤ 52.65
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-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-4-methylpentanoic acid
CID 5417021
(2S)-2-[(7-hydroxy-2-oxo-4-phenylchromen-8-yl)methylamino]-3-methylbutanoic acid
CID 5449848
(2R)-2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]pentanoic acid
CID 42235240
2-[(4-butyl-7-hydroxy-2-oxochromen-8-yl)methylamino]-3-phenylpropanoic acid
CID 75748254
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]propanoate
CID 7081826
7-hydroxy-8-propan-2-yl-4-propylchromen-2-one
CID 89426551
(2R)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-4-methylpentanoate
CID 7081894
(2S,3S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylazaniumyl]-3-methylpentanoate
CID 7082300
7-hydroxy-8-(piperidin-1-ylmethyl)-4-propylchromen-2-one
CID 5322247
(2R,3R)-2-[(3-hydroxy-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-4-yl)methylamino]-3-methylpentanoic acid
CID 40646841
4-butyl-7-hydroxy-8-[(4-phenoxyanilino)methyl]chromen-2-one;hydrochloride
CID 45370577
4-butyl-8-[(2,5-dimethylanilino)methyl]-7-hydroxychromen-2-one;hydrochloride
CID 44667600

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid?
The IUPAC name of (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid (CID 5417027) is (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid.
What is the SMILES notation for (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid?
The canonical SMILES for (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid is CCCc1cc(=O)oc2c(CN[C@H](C(=O)O)C(C)C)c(O)ccc12.
What is the InChIKey of (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid?
The InChIKey is UPVQCGYGOPISTK-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23NO5/c1-4-5-11-8-15(21)24-17-12(11)6-7-14(20)13(17)9-19-16(10(2)3)18(22)23/h6-8,10,16,19-20H,4-5,9H2,1-3H3,(H,22,23)/t16-/m0/s1.
What are the key properties of (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid?
(2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid has a molecular weight of 333.38 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(7-hydroxy-2-oxo-4-propylchromen-8-yl)methylamino]-3-methylbutanoic acid is sourced from PubChem (CID 5417027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).