(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid

C21H27NO6 — CID 51422538

IUPAC(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
SMILESCc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O)c(C)c2oc1=O
InChIInChI=1S/C21H27NO6/c1-10(2)9-16(20(24)25)22-19(23)14(6)27-17-8-7-15-11(3)12(4)21(26)28-18(15)13(17)5/h7-8,10,14,16H,9H2,1-6H3,(H,22,23)(H,24,25)/t14-,16+/m0/s1
InChIKeyCDKWACSMHPTBAQ-GOEBONIOSA-N
MW389.45 g/mol
LogP3.10
Rot. Bonds7

About (2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid

(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid (PubChem CID 51422538) has the molecular formula C21H27NO6 and a molecular weight of 389.45 g/mol. Its IUPAC name is (2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
PubChem CID51422538
Molecular FormulaC21H27NO6
Molecular Weight389.45 g/mol
Exact Mass389.18
IUPAC Name(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid
SMILESCc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O)c(C)c2oc1=O
InChIInChI=1S/C21H27NO6/c1-10(2)9-16(20(24)25)22-19(23)14(6)27-17-8-7-15-11(3)12(4)21(26)28-18(15)13(17)5/h7-8,10,14,16H,9H2,1-6H3,(H,22,23)(H,24,25)/t14-,16+/m0/s1
InChIKeyCDKWACSMHPTBAQ-GOEBONIOSA-N
XLogP3.10
TPSA105.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.45
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid with MolForge

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Related Compounds

2-[[(2R)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]acetate
CID 7086909
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]propanoic acid
CID 3723610
2-[2-(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-4-methylsulfanylbutanoic acid
CID 3455673
(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
CID 6351192
(2S)-2-[[(2R)-2-[(6-methyl-4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoyl]amino]propanoic acid
CID 11963701
2-[2-[(4-methyl-6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoylamino]propanoic acid
CID 3849548
(2R)-2-[3-(carboxymethyl)-4,8-dimethyl-2-oxochromen-7-yl]oxypropanoic acid
CID 907621
3-methylsulfanyl-2-[[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 5237987
(2S)-2-[2-(2-bromophenoxy)propanoylamino]-4-methylpentanoic acid
CID 119361135
2-[2-(3-hexyl-4,8-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]acetic acid
CID 3470497
(2R)-2-[2-(3,4-dimethyl-2-oxochromen-7-yl)oxypropanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 163358668
ethyl 2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxybutanoate
CID 2915646

Frequently Asked Questions

What is the IUPAC name of (2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid?
The IUPAC name of (2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid (CID 51422538) is (2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid?
The canonical SMILES for (2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid is Cc1c(C)c2ccc(O[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)O)c(C)c2oc1=O.
What is the InChIKey of (2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid?
The InChIKey is CDKWACSMHPTBAQ-GOEBONIOSA-N. The full InChI is InChI=1S/C21H27NO6/c1-10(2)9-16(20(24)25)22-19(23)14(6)27-17-8-7-15-11(3)12(4)21(26)28-18(15)13(17)5/h7-8,10,14,16H,9H2,1-6H3,(H,22,23)(H,24,25)/t14-,16+/m0/s1.
What are the key properties of (2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid?
(2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid has a molecular weight of 389.45 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-methyl-2-[[(2S)-2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxypropanoyl]amino]pentanoic acid is sourced from PubChem (CID 51422538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).