(2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide

C17H24ClN3O4 — CID 120795982

IUPAC(2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C17H24ClN3O4/c1-10-7-13(15(24-2)8-12(10)18)21-16(22)5-6-20-17(23)14-4-3-11(9-19)25-14/h7-8,11,14H,3-6,9,19H2,1-2H3,(H,20,23)(H,21,22)/t11-,14+/m1/s1
InChIKeySSJVTKXKUAFWON-RISCZKNCSA-N
MW369.85 g/mol
LogP1.61
Rot. Bonds7

About (2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide

(2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide (PubChem CID 120795982) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is (2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide
PubChem CID120795982
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Name(2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide
SMILESCOc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)[C@@H]1CC[C@H](CN)O1
InChIInChI=1S/C17H24ClN3O4/c1-10-7-13(15(24-2)8-12(10)18)21-16(22)5-6-20-17(23)14-4-3-11(9-19)25-14/h7-8,11,14H,3-6,9,19H2,1-2H3,(H,20,23)(H,21,22)/t11-,14+/m1/s1
InChIKeySSJVTKXKUAFWON-RISCZKNCSA-N
XLogP1.61
TPSA102.68 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 51.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide with MolForge

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Related Compounds

(2S,5R)-5-(aminomethyl)-N-[3-(4-bromo-2-methylanilino)-3-oxopropyl]oxolane-2-carboxamide;hydrochloride
CID 120790961
N-(4-chloro-2-methoxy-5-methylphenyl)-3-[[2-(cyclopropylmethylamino)acetyl]amino]propanamide;hydrochloride
CID 119815078
1-amino-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]cyclohexane-1-carboxamide
CID 119341646
2-amino-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]-3-methylpentanamide
CID 119815091
3-[[2-(4-aminophenyl)acetyl]amino]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 119815061
2-amino-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]-3-methylpentanamide;hydrochloride
CID 119815090
N-[2-(4-chloro-2-methoxy-5-methylanilino)-2-oxoethyl]cyclopropanecarboxamide
CID 47205603
(2S,5R)-5-(aminomethyl)-N-(3-chloro-4-methoxyphenyl)oxolane-2-carboxamide
CID 120783154
N-(4-chloro-2-methoxy-5-methylphenyl)-3-[2-(dimethylamino)ethylamino]propanamide
CID 109016508
N-(4-chloro-2-methoxy-5-methylphenyl)-4-oxopentanamide
CID 60637672
3-[(2-amino-2-phenylacetyl)amino]-N-(4-chloro-2-methoxy-5-methylphenyl)propanamide
CID 119341638
(2S,5R)-5-(aminomethyl)-N-[(4-chloro-2-methoxyphenyl)methyl]oxolane-2-carboxamide
CID 120792654

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide?
The IUPAC name of (2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide (CID 120795982) is (2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide.
What is the SMILES notation for (2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide?
The canonical SMILES for (2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide is COc1cc(Cl)c(C)cc1NC(=O)CCNC(=O)[C@@H]1CC[C@H](CN)O1.
What is the InChIKey of (2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide?
The InChIKey is SSJVTKXKUAFWON-RISCZKNCSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-10-7-13(15(24-2)8-12(10)18)21-16(22)5-6-20-17(23)14-4-3-11(9-19)25-14/h7-8,11,14H,3-6,9,19H2,1-2H3,(H,20,23)(H,21,22)/t11-,14+/m1/s1.
What are the key properties of (2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide?
(2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide has a molecular weight of 369.85 g/mol, XLogP of 1.61, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(aminomethyl)-N-[3-(4-chloro-2-methoxy-5-methylanilino)-3-oxopropyl]oxolane-2-carboxamide is sourced from PubChem (CID 120795982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).