4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid

C24H30N2O7 — CID 42235459

IUPAC4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid
SMILESCCC[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCCCC(=O)O
InChIInChI=1S/C24H30N2O7/c1-2-6-19(23(30)25-12-5-9-22(28)29)26-21(27)14-32-15-10-11-17-16-7-3-4-8-18(16)24(31)33-20(17)13-15/h10-11,13,19H,2-9,12,14H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t19-/m0/s1
InChIKeyZKSQIOHGIKKUOQ-IBGZPJMESA-N
MW458.51 g/mol
LogP2.32
Rot. Bonds11

About 4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid

4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid (PubChem CID 42235459) has the molecular formula C24H30N2O7 and a molecular weight of 458.51 g/mol. Its IUPAC name is 4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid
PubChem CID42235459
Molecular FormulaC24H30N2O7
Molecular Weight458.51 g/mol
Exact Mass458.21
IUPAC Name4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid
SMILESCCC[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCCCC(=O)O
InChIInChI=1S/C24H30N2O7/c1-2-6-19(23(30)25-12-5-9-22(28)29)26-21(27)14-32-15-10-11-17-16-7-3-4-8-18(16)24(31)33-20(17)13-15/h10-11,13,19H,2-9,12,14H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t19-/m0/s1
InChIKeyZKSQIOHGIKKUOQ-IBGZPJMESA-N
XLogP2.32
TPSA134.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.51
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-5-(carbamoylamino)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoic acid
CID 6851406
4-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]butanoic acid
CID 3812431
4-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]butanoic acid
CID 20991440
dimethyl-[3-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]propyl]azanium
CID 7582662
5-(diaminomethylideneamino)-2-[[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetyl]amino]pentanoic acid
CID 4220125
3-[2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]propanoylamino]propanoic acid
CID 3798614
methyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055069
2-[[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 4668968
ethyl 2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetate
CID 2055070
N-(3-morpholin-4-ylpropyl)-2-[(4-oxo-2,3-dihydro-1H-cyclopenta[c]chromen-7-yl)oxy]acetamide
CID 4908914
2-[[2-(3,4-dimethyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanedioic acid
CID 71949431
3-[2-(4-methoxyphenyl)-2-oxoethoxy]-8,9,10,11-tetrahydro-7H-cyclohepta[c]chromen-6-one
CID 4617441

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid (CID 42235459) is 4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid is CCC[C@H](NC(=O)COc1ccc2c3c(c(=O)oc2c1)CCCC3)C(=O)NCCCC(=O)O.
What is the InChIKey of 4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid?
The InChIKey is ZKSQIOHGIKKUOQ-IBGZPJMESA-N. The full InChI is InChI=1S/C24H30N2O7/c1-2-6-19(23(30)25-12-5-9-22(28)29)26-21(27)14-32-15-10-11-17-16-7-3-4-8-18(16)24(31)33-20(17)13-15/h10-11,13,19H,2-9,12,14H2,1H3,(H,25,30)(H,26,27)(H,28,29)/t19-/m0/s1.
What are the key properties of 4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid?
4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid has a molecular weight of 458.51 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-[[2-[(6-oxo-7,8,9,10-tetrahydrobenzo[c]chromen-3-yl)oxy]acetyl]amino]pentanoyl]amino]butanoic acid is sourced from PubChem (CID 42235459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).