(2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid

C22H20N2O6 — CID 26794618

IUPAC(2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](NC(=O)c1cc2ccccc2oc1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H20N2O6/c1-13(19(25)24-17(21(27)28)11-14-7-3-2-4-8-14)23-20(26)16-12-15-9-5-6-10-18(15)30-22(16)29/h2-10,12-13,17H,11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t13-,17+/m0/s1
InChIKeyBFJIWJTYCOOGMB-SUMWQHHRSA-N
MW408.41 g/mol
LogP1.72
Rot. Bonds7

About (2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid

(2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 26794618) has the molecular formula C22H20N2O6 and a molecular weight of 408.41 g/mol. Its IUPAC name is (2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid
PubChem CID26794618
Molecular FormulaC22H20N2O6
Molecular Weight408.41 g/mol
Exact Mass408.13
IUPAC Name(2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid
SMILESC[C@H](NC(=O)c1cc2ccccc2oc1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O
InChIInChI=1S/C22H20N2O6/c1-13(19(25)24-17(21(27)28)11-14-7-3-2-4-8-14)23-20(26)16-12-15-9-5-6-10-18(15)30-22(16)29/h2-10,12-13,17H,11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t13-,17+/m0/s1
InChIKeyBFJIWJTYCOOGMB-SUMWQHHRSA-N
XLogP1.72
TPSA125.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 51.72
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

(2R)-4-methyl-2-[(2-oxochromene-3-carbonyl)amino]pentanoic acid
CID 119363439
2-[(2-oxochromene-3-carbonyl)amino]butanoic acid
CID 43469616
3-methoxy-2-[(2-oxochromene-3-carbonyl)amino]propanoic acid
CID 81084500
N-(1-hydroxy-3-methylbutan-2-yl)-2-oxochromene-3-carboxamide
CID 79255030
2-oxo-N-(1-pyridin-3-ylpropan-2-yl)chromene-3-carboxamide
CID 171388211
N-[1-(4-ethylphenyl)ethyl]-2-oxochromene-3-carboxamide
CID 17326877
3-phenyl-2-[[(2R)-2-[(2-phenylacetyl)amino]propanoyl]amino]propanoic acid
CID 100996436
(2S)-2-[[(2S)-2-[(4-methylbenzoyl)amino]propanoyl]amino]-3-phenylpropanoic acid
CID 54392610
N',N'-dibenzyl-2-oxochromene-3-carbohydrazide
CID 9293863
2-oxo-N-pent-4-yn-2-ylchromene-3-carboxamide
CID 115661722
(2R)-2-[(2,5-dimethylfuran-3-carbonyl)amino]-3-phenylpropanoic acid
CID 801853
N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]-2-oxochromene-3-carboxamide
CID 94813486

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of (2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid (CID 26794618) is (2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for (2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for (2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid is C[C@H](NC(=O)c1cc2ccccc2oc1=O)C(=O)N[C@H](Cc1ccccc1)C(=O)O.
What is the InChIKey of (2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is BFJIWJTYCOOGMB-SUMWQHHRSA-N. The full InChI is InChI=1S/C22H20N2O6/c1-13(19(25)24-17(21(27)28)11-14-7-3-2-4-8-14)23-20(26)16-12-15-9-5-6-10-18(15)30-22(16)29/h2-10,12-13,17H,11H2,1H3,(H,23,26)(H,24,25)(H,27,28)/t13-,17+/m0/s1.
What are the key properties of (2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid?
(2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 408.41 g/mol, XLogP of 1.72, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[(2S)-2-[(2-oxochromene-3-carbonyl)amino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 26794618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).