(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate

C24H24NO6- — CID 7076845

IUPAC(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)[C@@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)[O-]
InChIInChI=1S/C24H25NO6/c1-4-14(2)22(24(28)29)25-23(27)15(3)30-17-10-11-18-19(16-8-6-5-7-9-16)13-21(26)31-20(18)12-17/h5-15,22H,4H2,1-3H3,(H,25,27)(H,28,29)/p-1/t14-,15+,22+/m0/s1
InChIKeyHVFXWBGSLISKKU-SMASLZHESA-M
MW422.46 g/mol
LogP2.51
Rot. Bonds8

About (2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate

(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate (PubChem CID 7076845) has the molecular formula C24H24NO6- and a molecular weight of 422.46 g/mol. Its IUPAC name is (2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate.

Molecular Properties

Compound Name(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
PubChem CID7076845
Molecular FormulaC24H24NO6-
Molecular Weight422.46 g/mol
Exact Mass422.16
IUPAC Name(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate
SMILESCC[C@H](C)[C@@H](NC(=O)[C@@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)[O-]
InChIInChI=1S/C24H25NO6/c1-4-14(2)22(24(28)29)25-23(27)15(3)30-17-10-11-18-19(16-8-6-5-7-9-16)13-21(26)31-20(18)12-17/h5-15,22H,4H2,1-3H3,(H,25,27)(H,28,29)/p-1/t14-,15+,22+/m0/s1
InChIKeyHVFXWBGSLISKKU-SMASLZHESA-M
XLogP2.51
TPSA108.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.46
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-2-phenylacetate
CID 7896865
2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]-2-phenylacetate
CID 5054539
(2R)-3-methyl-2-[2-(2-oxo-4-phenylchromen-7-yl)oxypropanoylamino]butanoic acid
CID 75490946
(2S)-2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoate
CID 7896812
(2R)-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]-3-phenylpropanoic acid
CID 1194318
(2S)-N-(3-hydroxypropyl)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 7095334
7-[(2R)-3-oxobutan-2-yl]oxy-4-phenylchromen-2-one
CID 2325271
2-[[2-[[(2S)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235111
(2S)-N-[3-(dimethylamino)propyl]-2-(2-oxo-4-phenylchromen-7-yl)oxypropanamide
CID 8015794
2-[[2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]acetyl]amino]acetic acid
CID 42235109
3-methyl-2-[2-(2-oxo-4-propylchromen-7-yl)oxypropanoylamino]pentanoic acid
CID 3691454
(2S,3R)-3-methyl-2-[[(2R)-2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]propanoyl]amino]pentanoate
CID 6569031

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate?
The IUPAC name of (2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate (CID 7076845) is (2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate.
What is the SMILES notation for (2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate?
The canonical SMILES for (2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate is CC[C@H](C)[C@@H](NC(=O)[C@@H](C)Oc1ccc2c(-c3ccccc3)cc(=O)oc2c1)C(=O)[O-].
What is the InChIKey of (2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate?
The InChIKey is HVFXWBGSLISKKU-SMASLZHESA-M. The full InChI is InChI=1S/C24H25NO6/c1-4-14(2)22(24(28)29)25-23(27)15(3)30-17-10-11-18-19(16-8-6-5-7-9-16)13-21(26)31-20(18)12-17/h5-15,22H,4H2,1-3H3,(H,25,27)(H,28,29)/p-1/t14-,15+,22+/m0/s1.
What are the key properties of (2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate?
(2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate has a molecular weight of 422.46 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-methyl-2-[[(2R)-2-(2-oxo-4-phenylchromen-7-yl)oxypropanoyl]amino]pentanoate is sourced from PubChem (CID 7076845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).