(2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid

C21H27N3O7 — CID 26917736

IUPAC(2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid
SMILESCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)ccc12
InChIInChI=1S/C21H27N3O7/c1-3-5-13-10-18(26)31-19-12(2)16(8-7-14(13)19)30-11-17(25)24-15(20(27)28)6-4-9-23-21(22)29/h7-8,10,15H,3-6,9,11H2,1-2H3,(H,24,25)(H,27,28)(H3,22,23,29)/t15-/m1/s1
InChIKeyPBAIRUYFAXCEPT-OAHLLOKOSA-N
MW433.46 g/mol
LogP1.45
Rot. Bonds11

About (2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid

(2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid (PubChem CID 26917736) has the molecular formula C21H27N3O7 and a molecular weight of 433.46 g/mol. Its IUPAC name is (2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid.

Molecular Properties

Compound Name(2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid
PubChem CID26917736
Molecular FormulaC21H27N3O7
Molecular Weight433.46 g/mol
Exact Mass433.18
IUPAC Name(2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid
SMILESCCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)ccc12
InChIInChI=1S/C21H27N3O7/c1-3-5-13-10-18(26)31-19-12(2)16(8-7-14(13)19)30-11-17(25)24-15(20(27)28)6-4-9-23-21(22)29/h7-8,10,15H,3-6,9,11H2,1-2H3,(H,24,25)(H,27,28)(H3,22,23,29)/t15-/m1/s1
InChIKeyPBAIRUYFAXCEPT-OAHLLOKOSA-N
XLogP1.45
TPSA160.96 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.46
LogP ≤ 51.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid with MolForge

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Related Compounds

5-(carbamoylamino)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]pentanoic acid
CID 3412961
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]butanedioic acid
CID 71951004
5-(carbamoylamino)-2-[[2-(4-methyl-6-oxobenzo[c]chromen-3-yl)oxyacetyl]amino]pentanoic acid
CID 3441402
2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]-2-phenylacetic acid
CID 3731948
methyl 2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 4914970
(2R)-2-[[2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetyl]amino]-3-methylpentanoic acid
CID 44667762
2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxyacetamide
CID 770817
(2S)-2-[[(2S)-2-(4-ethyl-8-methyl-2-oxochromen-7-yl)oxypropanoyl]amino]hexanoic acid
CID 6351192
2-(4,8-dimethyl-2-oxochromen-7-yl)oxy-N-[(2R)-octan-2-yl]acetamide
CID 8564343
5-(carbamoylamino)-2-[[2-[4-(4-methoxyphenyl)-2-oxochromen-7-yl]oxyacetyl]amino]pentanoic acid
CID 3843774
N-[4-[(4aR,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-4-oxobutyl]-2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetamide
CID 42235297
N-[3-(dimethylamino)propyl]-2-(4,8-dimethyl-2-oxochromen-7-yl)oxyacetamide
CID 4903604

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid?
The IUPAC name of (2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid (CID 26917736) is (2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid.
What is the SMILES notation for (2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid?
The canonical SMILES for (2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid is CCCc1cc(=O)oc2c(C)c(OCC(=O)N[C@H](CCCNC(N)=O)C(=O)O)ccc12.
What is the InChIKey of (2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid?
The InChIKey is PBAIRUYFAXCEPT-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H27N3O7/c1-3-5-13-10-18(26)31-19-12(2)16(8-7-14(13)19)30-11-17(25)24-15(20(27)28)6-4-9-23-21(22)29/h7-8,10,15H,3-6,9,11H2,1-2H3,(H,24,25)(H,27,28)(H3,22,23,29)/t15-/m1/s1.
What are the key properties of (2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid?
(2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid has a molecular weight of 433.46 g/mol, XLogP of 1.45, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-5-(carbamoylamino)-2-[[2-(8-methyl-2-oxo-4-propylchromen-7-yl)oxyacetyl]amino]pentanoic acid is sourced from PubChem (CID 26917736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).