(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid

C19H23NO6 — CID 6352141

IUPAC(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O)C(=O)O
InChIInChI=1S/C19H23NO6/c1-5-10(3)17(18(23)24)20-15(22)8-12-11(4)16-13(21)6-9(2)7-14(16)26-19(12)25/h6-7,10,17,21H,5,8H2,1-4H3,(H,20,22)(H,23,24)/t10-,17+/m1/s1
InChIKeyXYUOOKWIMSDRCG-QGHHPUGFSA-N
MW361.39 g/mol
LogP2.27
Rot. Bonds6

About (2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid

(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 6352141) has the molecular formula C19H23NO6 and a molecular weight of 361.39 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID6352141
Molecular FormulaC19H23NO6
Molecular Weight361.39 g/mol
Exact Mass361.15
IUPAC Name(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O)C(=O)O
InChIInChI=1S/C19H23NO6/c1-5-10(3)17(18(23)24)20-15(22)8-12-11(4)16-13(21)6-9(2)7-14(16)26-19(12)25/h6-7,10,17,21H,5,8H2,1-4H3,(H,20,22)(H,23,24)/t10-,17+/m1/s1
InChIKeyXYUOOKWIMSDRCG-QGHHPUGFSA-N
XLogP2.27
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.39
LogP ≤ 52.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6159801
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 5417125
N-butan-2-yl-2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)acetamide
CID 6221952
2-[[2-(5,7-dimethoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylbutanoic acid
CID 3791578
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(1-phenylethyl)acetamide
CID 6221957
3-methyl-2-[[2-[[2-(2,3,5-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]acetyl]amino]pentanoic acid
CID 3492051
3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3631759
2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)-N-[4-(trifluoromethoxy)phenyl]acetamide
CID 6226280
2-[[2-[[2-[[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 73256098
2-(5,7-dihydroxy-4-methyl-2-oxochromen-3-yl)-N-(2-methylpropyl)acetamide
CID 6221816
[4,7-dimethyl-2-oxo-3-[2-oxo-2-[[(2R)-4-phenylbutan-2-yl]amino]ethyl]chromen-5-yl] acetate
CID 41062397
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid (CID 6352141) is (2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2c(O)cc(C)cc2oc1=O)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is XYUOOKWIMSDRCG-QGHHPUGFSA-N. The full InChI is InChI=1S/C19H23NO6/c1-5-10(3)17(18(23)24)20-15(22)8-12-11(4)16-13(21)6-9(2)7-14(16)26-19(12)25/h6-7,10,17,21H,5,8H2,1-4H3,(H,20,22)(H,23,24)/t10-,17+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 361.39 g/mol, XLogP of 2.27, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 6352141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).