methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate

C22H26N4O5 — CID 101393806

IUPACmethyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](CCC/N=C(\N)NC(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N4O5/c1-30-20(28)18(25-22(29)31-15-16-9-4-2-5-10-16)13-8-14-24-21(23)26-19(27)17-11-6-3-7-12-17/h2-7,9-12,18H,8,13-15H2,1H3,(H,25,29)(H3,23,24,26,27)/t18-/m0/s1
InChIKeyASWPYWMUVWIEPZ-SFHVURJKSA-N
MW426.47 g/mol
LogP1.98
Rot. Bonds9

About methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate

methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 101393806) has the molecular formula C22H26N4O5 and a molecular weight of 426.47 g/mol. Its IUPAC name is methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Namemethyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID101393806
Molecular FormulaC22H26N4O5
Molecular Weight426.47 g/mol
Exact Mass426.19
IUPAC Namemethyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCOC(=O)[C@H](CCC/N=C(\N)NC(=O)c1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C22H26N4O5/c1-30-20(28)18(25-22(29)31-15-16-9-4-2-5-10-16)13-8-14-24-21(23)26-19(27)17-11-6-3-7-12-17/h2-7,9-12,18H,8,13-15H2,1H3,(H,25,29)(H3,23,24,26,27)/t18-/m0/s1
InChIKeyASWPYWMUVWIEPZ-SFHVURJKSA-N
XLogP1.98
TPSA132.11 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
methyl (2R)-2-benzamido-5-(diaminomethylideneamino)pentanoate;hydrochloride
CID 133109165
methyl 5-[[amino(nitramido)methylidene]amino]-2-[2,6-bis(phenylmethoxycarbonylamino)hexanoylamino]pentanoate
CID 117065895
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400
tert-butyl (2S)-5-[[amino(nitramido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 169435301
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
benzyl (3S)-6-(diaminomethylideneamino)-2-oxo-3-(phenylmethoxycarbonylamino)hexanoate
CID 57077082
methyl 6,6,7,7,7-pentafluoro-2-(phenylmethoxycarbonylamino)heptanoate
CID 90115438
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633
methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate (CID 101393806) is methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate is COC(=O)[C@H](CCC/N=C(\N)NC(=O)c1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is ASWPYWMUVWIEPZ-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N4O5/c1-30-20(28)18(25-22(29)31-15-16-9-4-2-5-10-16)13-8-14-24-21(23)26-19(27)17-11-6-3-7-12-17/h2-7,9-12,18H,8,13-15H2,1H3,(H,25,29)(H3,23,24,26,27)/t18-/m0/s1.
What are the key properties of methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate?
methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 426.47 g/mol, XLogP of 1.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-5-[[amino(benzamido)methylidene]amino]-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 101393806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).