[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate

C20H31N5O8 — CID 89021017

IUPAC[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCOc1cc(/C=C/C(=O)OCCCCON(O)O)ccc1OC(=O)C(N)CCCN=C(N)N
InChIInChI=1S/C20H31N5O8/c1-30-17-13-14(7-9-18(26)31-11-2-3-12-32-25(28)29)6-8-16(17)33-19(27)15(21)5-4-10-24-20(22)23/h6-9,13,15,28-29H,2-5,10-12,21H2,1H3,(H4,22,23,24)/b9-7+
InChIKeyDQWBVURIPFUBDH-VQHVLOKHSA-N
MW469.50 g/mol
LogP0.33
Rot. Bonds15

About [4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate

[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate (PubChem CID 89021017) has the molecular formula C20H31N5O8 and a molecular weight of 469.50 g/mol. Its IUPAC name is [4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate.

Molecular Properties

Compound Name[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
PubChem CID89021017
Molecular FormulaC20H31N5O8
Molecular Weight469.50 g/mol
Exact Mass469.22
IUPAC Name[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate
SMILESCOc1cc(/C=C/C(=O)OCCCCON(O)O)ccc1OC(=O)C(N)CCCN=C(N)N
InChIInChI=1S/C20H31N5O8/c1-30-17-13-14(7-9-18(26)31-11-2-3-12-32-25(28)29)6-8-16(17)33-19(27)15(21)5-4-10-24-20(22)23/h6-9,13,15,28-29H,2-5,10-12,21H2,1H3,(H4,22,23,24)/b9-7+
InChIKeyDQWBVURIPFUBDH-VQHVLOKHSA-N
XLogP0.33
TPSA205.18 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 50.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-(dihydroxyamino)oxyhexyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 89047761
nonyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 164675970
hexyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 142627715
dodecyl 3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 71347266
4-[(E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoyl]oxybutyl (E)-3-[3,4-bis(methoxycarbonyloxy)phenyl]prop-2-enoate
CID 6475190
(2-amino-2-oxoethyl) (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 6163287
[4-[(1E,6E)-7-[4-[(2S)-2,5-diamino-5-oxopentanoyl]oxy-3-methoxyphenyl]-3,5-dioxohepta-1,6-dienyl]-2-methoxyphenyl] (2S)-2,5-diamino-5-oxopentanoate
CID 134450005
24-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxytetracosyl (E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 11967021
7-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]oxyheptyl 2-methylprop-2-enoate
CID 69118218
pentyl (E)-3-(4-methoxy-3-pentoxyphenyl)prop-2-enoate
CID 19363451
7-trichlorosilylheptyl (E)-3-(3,4-dimethoxyphenyl)prop-2-enoate
CID 140988185
28-[3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyloxy]octacosyl 3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate
CID 163069021

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate?
The IUPAC name of [4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate (CID 89021017) is [4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate.
What is the SMILES notation for [4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate?
The canonical SMILES for [4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate is COc1cc(/C=C/C(=O)OCCCCON(O)O)ccc1OC(=O)C(N)CCCN=C(N)N.
What is the InChIKey of [4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate?
The InChIKey is DQWBVURIPFUBDH-VQHVLOKHSA-N. The full InChI is InChI=1S/C20H31N5O8/c1-30-17-13-14(7-9-18(26)31-11-2-3-12-32-25(28)29)6-8-16(17)33-19(27)15(21)5-4-10-24-20(22)23/h6-9,13,15,28-29H,2-5,10-12,21H2,1H3,(H4,22,23,24)/b9-7+.
What are the key properties of [4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate?
[4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate has a molecular weight of 469.50 g/mol, XLogP of 0.33, 15 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-(dihydroxyamino)oxybutoxy]-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-amino-5-(diaminomethylideneamino)pentanoate is sourced from PubChem (CID 89021017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).