[3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate

C22H27N5O5 — CID 67583308

IUPAC[3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate
SMILESCC(C)COC(=O)N(NC=O)[C@@H](Cc1ccccc1)C(=O)Oc1cccc(N=C(N)N)c1
InChIInChI=1S/C22H27N5O5/c1-15(2)13-31-22(30)27(25-14-28)19(11-16-7-4-3-5-8-16)20(29)32-18-10-6-9-17(12-18)26-21(23)24/h3-10,12,14-15,19H,11,13H2,1-2H3,(H,25,28)(H4,23,24,26)/t19-/m0/s1
InChIKeyFAURPAAYJSVQPN-IBGZPJMESA-N
MW441.49 g/mol
LogP1.86
Rot. Bonds10

About [3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate

[3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate (PubChem CID 67583308) has the molecular formula C22H27N5O5 and a molecular weight of 441.49 g/mol. Its IUPAC name is [3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Name[3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate
PubChem CID67583308
Molecular FormulaC22H27N5O5
Molecular Weight441.49 g/mol
Exact Mass441.20
IUPAC Name[3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate
SMILESCC(C)COC(=O)N(NC=O)[C@@H](Cc1ccccc1)C(=O)Oc1cccc(N=C(N)N)c1
InChIInChI=1S/C22H27N5O5/c1-15(2)13-31-22(30)27(25-14-28)19(11-16-7-4-3-5-8-16)20(29)32-18-10-6-9-17(12-18)26-21(23)24/h3-10,12,14-15,19H,11,13H2,1-2H3,(H,25,28)(H4,23,24,26)/t19-/m0/s1
InChIKeyFAURPAAYJSVQPN-IBGZPJMESA-N
XLogP1.86
TPSA149.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.49
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate?
The IUPAC name of [3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate (CID 67583308) is [3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for [3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for [3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate is CC(C)COC(=O)N(NC=O)[C@@H](Cc1ccccc1)C(=O)Oc1cccc(N=C(N)N)c1.
What is the InChIKey of [3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate?
The InChIKey is FAURPAAYJSVQPN-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O5/c1-15(2)13-31-22(30)27(25-14-28)19(11-16-7-4-3-5-8-16)20(29)32-18-10-6-9-17(12-18)26-21(23)24/h3-10,12,14-15,19H,11,13H2,1-2H3,(H,25,28)(H4,23,24,26)/t19-/m0/s1.
What are the key properties of [3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate?
[3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate has a molecular weight of 441.49 g/mol, XLogP of 1.86, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 67583308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).