methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate

C19H23N7O3 — CID 71596805

IUPACmethyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(N=C(N)N)cc(N=C(N)N)c1
InChIInChI=1S/C19H23N7O3/c1-29-17(28)15(7-11-5-3-2-4-6-11)26-16(27)12-8-13(24-18(20)21)10-14(9-12)25-19(22)23/h2-6,8-10,15H,7H2,1H3,(H,26,27)(H4,20,21,24)(H4,22,23,25)/t15-/m0/s1
InChIKeyUJNIMVWUTZDGMI-HNNXBMFYSA-N
MW397.44 g/mol
LogP0.01
Rot. Bonds7

About methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate (PubChem CID 71596805) has the molecular formula C19H23N7O3 and a molecular weight of 397.44 g/mol. Its IUPAC name is methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate
PubChem CID71596805
Molecular FormulaC19H23N7O3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Namemethyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(N=C(N)N)cc(N=C(N)N)c1
InChIInChI=1S/C19H23N7O3/c1-29-17(28)15(7-11-5-3-2-4-6-11)26-16(27)12-8-13(24-18(20)21)10-14(9-12)25-19(22)23/h2-6,8-10,15H,7H2,1H3,(H,26,27)(H4,20,21,24)(H4,22,23,25)/t15-/m0/s1
InChIKeyUJNIMVWUTZDGMI-HNNXBMFYSA-N
XLogP0.01
TPSA184.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 50.01
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate (CID 71596805) is methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)c1cc(N=C(N)N)cc(N=C(N)N)c1.
What is the InChIKey of methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate?
The InChIKey is UJNIMVWUTZDGMI-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23N7O3/c1-29-17(28)15(7-11-5-3-2-4-6-11)26-16(27)12-8-13(24-18(20)21)10-14(9-12)25-19(22)23/h2-6,8-10,15H,7H2,1H3,(H,26,27)(H4,20,21,24)(H4,22,23,25)/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate?
methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate has a molecular weight of 397.44 g/mol, XLogP of 0.01, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3,5-bis(diaminomethylideneamino)benzoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 71596805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).