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

C17H21NO5 — CID 5391672

IUPAC(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid
SMILESCc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12
InChIInChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyYPJLUCAXHFPZJD-ZDUSSCGKSA-N
MW319.36 g/mol
LogP2.40
Rot. Bonds6

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

(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid (PubChem CID 5391672) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid
PubChem CID5391672
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid
SMILESCc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12
InChIInChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1
InChIKeyYPJLUCAXHFPZJD-ZDUSSCGKSA-N
XLogP2.40
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.40
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

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CID 117942007
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6-[[butyl(ethyl)amino]methyl]-7-hydroxy-2,3-dihydro-1H-cyclopenta[c]chromen-4-one
CID 5543668
Mls002704088
CID 5360358
8-{[benzyl(methyl)amino]methyl}-7-hydroxy-4-methyl-2H-chromen-2-one
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7-hydroxy-3-(4-methoxyphenyl)-4-methyl-8-(pyrrolidin-1-ylmethyl)-2H-chromen-2-one
CID 7205010
3-Hydroxy-4-(morpholin-4-ylmethyl)-7,8,9,10-tetrahydrobenzo[c]chromen-6-one
CID 5381219
6-[(dimethylamino)methyl]-7-hydroxy-4-(4-methoxyphenyl)-8-methyl-2H-chromen-2-one
CID 5417112
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-7-[2-(methylamino)ethoxy]-2-oxochromen-3-yl]benzamide
CID 46873511
N-[7-[3-(ethylamino)propoxy]-8-methyl-2-oxochromen-3-yl]-4-hydroxy-3-(3-methylbut-2-enyl)benzamide
CID 71540061
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propylamino)propoxy]chromen-3-yl]benzamide
CID 71540064
4-hydroxy-3-(3-methylbut-2-enyl)-N-[8-methyl-2-oxo-7-[3-(propan-2-ylamino)propoxy]chromen-3-yl]benzamide
CID 71540164

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid (CID 5391672) is (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid is Cc1cc(=O)oc2c(CN[C@@H](CC(C)C)C(=O)O)c(O)ccc12.
What is the InChIKey of (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid?
The InChIKey is YPJLUCAXHFPZJD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO5/c1-9(2)6-13(17(21)22)18-8-12-14(19)5-4-11-10(3)7-15(20)23-16(11)12/h4-5,7,9,13,18-19H,6,8H2,1-3H3,(H,21,22)/t13-/m0/s1.
What are the key properties of (2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid?
(2S)-2-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methylamino]-4-methylpentanoic acid has a molecular weight of 319.36 g/mol, XLogP of 2.40, 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]-4-methylpentanoic acid is sourced from PubChem (CID 5391672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).