[3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate

C21H24ClN5O5 — CID 67584315

IUPAC[3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate
SMILESCC(C)OC(=O)N(NC=O)[C@@H](Cc1cccc(Cl)c1)C(=O)Oc1cccc(N=C(N)N)c1
InChIInChI=1S/C21H24ClN5O5/c1-13(2)31-21(30)27(25-12-28)18(10-14-5-3-6-15(22)9-14)19(29)32-17-8-4-7-16(11-17)26-20(23)24/h3-9,11-13,18H,10H2,1-2H3,(H,25,28)(H4,23,24,26)/t18-/m0/s1
InChIKeyPHZKLAATZCMUHC-SFHVURJKSA-N
MW461.91 g/mol
LogP2.27
Rot. Bonds9

About [3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate

[3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate (PubChem CID 67584315) has the molecular formula C21H24ClN5O5 and a molecular weight of 461.91 g/mol. Its IUPAC name is [3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate.

Molecular Properties

Compound Name[3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate
PubChem CID67584315
Molecular FormulaC21H24ClN5O5
Molecular Weight461.91 g/mol
Exact Mass461.15
IUPAC Name[3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate
SMILESCC(C)OC(=O)N(NC=O)[C@@H](Cc1cccc(Cl)c1)C(=O)Oc1cccc(N=C(N)N)c1
InChIInChI=1S/C21H24ClN5O5/c1-13(2)31-21(30)27(25-12-28)18(10-14-5-3-6-15(22)9-14)19(29)32-17-8-4-7-16(11-17)26-20(23)24/h3-9,11-13,18H,10H2,1-2H3,(H,25,28)(H4,23,24,26)/t18-/m0/s1
InChIKeyPHZKLAATZCMUHC-SFHVURJKSA-N
XLogP2.27
TPSA149.34 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.91
LogP ≤ 52.27
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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Related Compounds

[3-(diaminomethylideneamino)phenyl] (2S)-2-[formamido(2-methylpropoxycarbonyl)amino]-3-phenylpropanoate
CID 67583308
(3-chlorophenyl) 2-bromopropanoate
CID 87059196
methyl 2-amino-6-(3-chlorophenyl)-5-methylhexanoate
CID 174512826
(2S)-3-[3-chloro-4-[[3-(diaminomethylideneamino)benzoyl]amino]phenyl]-2-(propan-2-yloxycarbonylamino)propanoic acid
CID 57472155
methyl 2-bromo-3-(3-chlorophenyl)propanoate
CID 43826387
1-chloro-3-propan-2-yloxybenzene;hydrazine
CID 174829987
2-[(3-chlorophenyl)methyl]-1-(4-propan-2-yloxyphenyl)guanidine
CID 111024244
methyl (2S)-2-amino-3-(3-propan-2-yloxyphenyl)propanoate
CID 171238413
(3-propan-2-yloxyphenyl)methyl N,N-dimethylcarbamate
CID 12963459
(3-chlorophenyl) 2-methylpentanoate
CID 78777176
N-(4-amino-4-sulfanylidenebutan-2-yl)-2-(3-chlorophenyl)acetamide
CID 62505107
propan-2-yl 3-(3-chlorobenzoyl)oxybenzoate
CID 17162400

Frequently Asked Questions

What is the IUPAC name of [3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate?
The IUPAC name of [3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate (CID 67584315) is [3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate.
What is the SMILES notation for [3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate?
The canonical SMILES for [3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate is CC(C)OC(=O)N(NC=O)[C@@H](Cc1cccc(Cl)c1)C(=O)Oc1cccc(N=C(N)N)c1.
What is the InChIKey of [3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate?
The InChIKey is PHZKLAATZCMUHC-SFHVURJKSA-N. The full InChI is InChI=1S/C21H24ClN5O5/c1-13(2)31-21(30)27(25-12-28)18(10-14-5-3-6-15(22)9-14)19(29)32-17-8-4-7-16(11-17)26-20(23)24/h3-9,11-13,18H,10H2,1-2H3,(H,25,28)(H4,23,24,26)/t18-/m0/s1.
What are the key properties of [3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate?
[3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate has a molecular weight of 461.91 g/mol, XLogP of 2.27, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(diaminomethylideneamino)phenyl] (2S)-3-(3-chlorophenyl)-2-[formamido(propan-2-yloxycarbonyl)amino]propanoate is sourced from PubChem (CID 67584315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).