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

C18H21NO6 — CID 5417125

IUPAC(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O)C(=O)O
InChIInChI=1S/C18H21NO6/c1-4-9(2)16(17(22)23)19-15(21)8-13-10(3)12-6-5-11(20)7-14(12)25-18(13)24/h5-7,9,16,20H,4,8H2,1-3H3,(H,19,21)(H,22,23)/t9-,16+/m1/s1
InChIKeyKTENWUOGPYYYTE-ABKXIKBNSA-N
MW347.37 g/mol
LogP1.97
Rot. Bonds6

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

(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid (PubChem CID 5417125) has the molecular formula C18H21NO6 and a molecular weight of 347.37 g/mol. Its IUPAC name is (2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
PubChem CID5417125
Molecular FormulaC18H21NO6
Molecular Weight347.37 g/mol
Exact Mass347.14
IUPAC Name(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O)C(=O)O
InChIInChI=1S/C18H21NO6/c1-4-9(2)16(17(22)23)19-15(21)8-13-10(3)12-6-5-11(20)7-14(12)25-18(13)24/h5-7,9,16,20H,4,8H2,1-3H3,(H,19,21)(H,22,23)/t9-,16+/m1/s1
InChIKeyKTENWUOGPYYYTE-ABKXIKBNSA-N
XLogP1.97
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.97
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

(2S)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]propanoic acid
CID 5417121
2-[[2-(6-chloro-7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6159801
(2S,3R)-2-[[2-(5-hydroxy-4,7-dimethyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid
CID 6352141
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
(2S)-5-(carbamoylamino)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 6851182
3-methyl-2-[[2-(3,5,9-trimethyl-7-oxofuro[3,2-g]chromen-6-yl)acetyl]amino]pentanoic acid
CID 3631759
2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetate
CID 6921838
(2S,3R)-2-[[(2S)-2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]-3-methylpentanoic acid
CID 6353597
(2R)-2-[[2-(7-methoxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]pentanoic acid
CID 907922
(2S,3R)-2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanoylamino]-3-methylpentanoic acid
CID 6351665
7-hydroxy-3-[(7-hydroxy-4-methyl-2-oxochromen-3-yl)methyl]-4-methylchromen-2-one
CID 10473941
(2S)-2-[3-(7-hydroxy-4-methyl-2-oxochromen-3-yl)propanoylamino]propanoate
CID 7086901

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid (CID 5417125) is (2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](NC(=O)Cc1c(C)c2ccc(O)cc2oc1=O)C(=O)O.
What is the InChIKey of (2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
The InChIKey is KTENWUOGPYYYTE-ABKXIKBNSA-N. The full InChI is InChI=1S/C18H21NO6/c1-4-9(2)16(17(22)23)19-15(21)8-13-10(3)12-6-5-11(20)7-14(12)25-18(13)24/h5-7,9,16,20H,4,8H2,1-3H3,(H,19,21)(H,22,23)/t9-,16+/m1/s1.
What are the key properties of (2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid?
(2S,3R)-2-[[2-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid has a molecular weight of 347.37 g/mol, XLogP of 1.97, 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-(7-hydroxy-4-methyl-2-oxochromen-3-yl)acetyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 5417125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).