[(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

C18H24Cl2N4O5 — CID 10718269

IUPAC[(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]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)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24Cl2N4O5/c1-18(2,3)28-17(27)23-13(6-7-15(22)25)16(26)29-24-14(21)9-10-4-5-11(19)12(20)8-10/h4-5,8,13H,6-7,9H2,1-3H3,(H2,21,24)(H2,22,25)(H,23,27)/t13-/m0/s1
InChIKeyXOMNWQZCWGBAHC-ZDUSSCGKSA-N
MW447.32 g/mol
LogP2.51
Rot. Bonds8

About [(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate

[(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (PubChem CID 10718269) has the molecular formula C18H24Cl2N4O5 and a molecular weight of 447.32 g/mol. Its IUPAC name is [(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.

Molecular Properties

Compound Name[(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
PubChem CID10718269
Molecular FormulaC18H24Cl2N4O5
Molecular Weight447.32 g/mol
Exact Mass446.11
IUPAC Name[(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]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)Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C18H24Cl2N4O5/c1-18(2,3)28-17(27)23-13(6-7-15(22)25)16(26)29-24-14(21)9-10-4-5-11(19)12(20)8-10/h4-5,8,13H,6-7,9H2,1-3H3,(H2,21,24)(H2,22,25)(H,23,27)/t13-/m0/s1
InChIKeyXOMNWQZCWGBAHC-ZDUSSCGKSA-N
XLogP2.51
TPSA146.10 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.32
LogP ≤ 52.51
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-phenylethylidene)amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 10762203
[(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
[(Z)-[1-amino-2-(4-iodophenyl)ethylidene]amino] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10671079
5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanethioic S-acid
CID 175192087
tert-butyl N-[(4S)-1-amino-6,6-dimethyl-1,5-dioxoheptan-4-yl]carbamate
CID 140914884
(2,5-dioxopyrrolidin-1-yl) (2R)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate
CID 98540767
tert-butyl N-[4-(3,4-dichlorophenyl)-1-methoxybutan-2-yl]carbamate
CID 123638035
(2S)-2-[(1-deuterio-2-methylpropan-2-yl)oxycarbonylamino]-3-(3,4-dichlorophenyl)propanoic acid
CID 141405231
tert-butyl N-[(2S)-5-amino-1-(3-bromo-5-chloroanilino)-1,5-dioxopentan-2-yl]carbamate
CID 155189410
(3R)-4-(3,4-dichlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 7009785
(2S)-5-amino-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-5-oxopentanoic acid
CID 153286593

Frequently Asked Questions

What is the IUPAC name of [(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The IUPAC name of [(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate (CID 10718269) is [(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate.
What is the SMILES notation for [(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The canonical SMILES for [(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]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)Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
The InChIKey is XOMNWQZCWGBAHC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H24Cl2N4O5/c1-18(2,3)28-17(27)23-13(6-7-15(22)25)16(26)29-24-14(21)9-10-4-5-11(19)12(20)8-10/h4-5,8,13H,6-7,9H2,1-3H3,(H2,21,24)(H2,22,25)(H,23,27)/t13-/m0/s1.
What are the key properties of [(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate?
[(Z)-[1-amino-2-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate has a molecular weight of 447.32 g/mol, XLogP of 2.51, 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-(3,4-dichlorophenyl)ethylidene]amino] (2S)-5-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate is sourced from PubChem (CID 10718269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).