[(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C18H26N4O5 — CID 10762203

IUPAC[(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)O/N=C(\N)Cc1ccccc1
InChIInChI=1S/C18H26N4O5/c1-18(2,3)26-17(25)21-13(9-10-15(20)23)16(24)27-22-14(19)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,19,22)(H2,20,23)(H,21,25)/t13-/m0/s1
InChIKeySIZRDTAHXXLJJX-ZDUSSCGKSA-N
MW378.43 g/mol
LogP1.20
Rot. Bonds8

About [(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

[(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 10762203) has the molecular formula C18H26N4O5 and a molecular weight of 378.43 g/mol. Its IUPAC name is [(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Name[(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID10762203
Molecular FormulaC18H26N4O5
Molecular Weight378.43 g/mol
Exact Mass378.19
IUPAC Name[(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
SMILESCC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)O/N=C(\N)Cc1ccccc1
InChIInChI=1S/C18H26N4O5/c1-18(2,3)26-17(25)21-13(9-10-15(20)23)16(24)27-22-14(19)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,19,22)(H2,20,23)(H,21,25)/t13-/m0/s1
InChIKeySIZRDTAHXXLJJX-ZDUSSCGKSA-N
XLogP1.20
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10718269
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593
tert-butyl N-(5-amino-5-oxo-1-phenylpentan-2-yl)carbamate
CID 175023120
benzyl (2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]-5-oxopentanoate
CID 129388330
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906
tert-butyl N-(1-amino-1-oxo-3-phenylpropan-2-yl)carbamate
CID 546323
methyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315859
[(Z)-[1-amino-2-(4-bromophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10501140
methyl (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 15719230
1-O-benzyl 5-O-tert-butyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanedioate
CID 51349741
[4-[bis(phenylmethoxycarbonylamino)methylideneamino]phenyl] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 135480420
benzyl (2S)-5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]hex-5-enoate
CID 10250236

Frequently Asked Questions

What is the IUPAC name of [(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of [(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 10762203) is [(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for [(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for [(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is CC(C)(C)OC(=O)N[C@@H](CCC(N)=O)C(=O)O/N=C(\N)Cc1ccccc1.
What is the InChIKey of [(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is SIZRDTAHXXLJJX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H26N4O5/c1-18(2,3)26-17(25)21-13(9-10-15(20)23)16(24)27-22-14(19)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H2,19,22)(H2,20,23)(H,21,25)/t13-/m0/s1.
What are the key properties of [(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
[(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 378.43 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-(1-amino-2-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 10762203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).